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50-55-5 structure

Reserpine

Iupac Name:methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CAS No.:50-55-5
EINECS(EC#): 200-047-9
Molecular Weight:608.6787
Molecular Formula:C33H40N2O9 (isomer)
1. Names and Identifiers
1.1 Synonyms

(-)-Reserpine (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]$b-carboline-1-carboxylic acid methyl ester (1S,2R,3R,4aS,13bR,14aS)-methyl 2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate (3?,16?,17?,18?,20?)-11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester (3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18- [(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxyl ic acid methyl ester (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16- carboxylic acid methyl ester (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester .gamma.-Serpine 005R091 11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester 146088-EP2287158A1 146088-EP2292597A1 3,4,5-Trimethoxybenzoyl methyl reserpate 3,5-Trimethoxybenzoyl methyl reserpate 3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester) 3-.beta., 18-.beta.-hydroxy-11,17-.alpha.-dimethoxy-,methyl ester, 3,4,5-trimethoxybenzoate (ester) 3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester) 3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester) (8CI) 3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester) 3beta,20alpha-yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester) 3-beta,20-alpha-yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester,3,4,5-trimethoxybenzoate (ester) 3P Reserp 4-25-00-01319 (Beilstein Handbook Reference) 50-55-5 79 more names available 8B1QWR724A 91098-EP2275420A1 91098-EP2305219A1 AB01562943_01 Abesta Abicol ABP000583 AC-13142 ACon1_000086 Adelfan Adelphin AI3-50146 AKOS000277559 Alkarau Alkaserp Alserin AOB5791 Apoplon Apoplon (TN) Apsical Ascoserp Ascoserpina Austrapine Banasil Banisil BBL028800 BDBM50017712 Benazyl Bendigon Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate Bioserpine BPBio1_001045 BRD-K95921201-001-07-0 Brinderdin Briserine BRN 0102014 Broserpine BSPBio_000949 Butiserpazide-25 C06539 C33H40N2O9 Cardioserpin Carditivo Carpacil Carrserp CAS-50-55-5 Caswell No. 722A CCG-204168 CCRIS 550 CHEBI:28487 CHEMBL772 Chloroserp-250 Chloroserp-500 Chloroserpin-250 Chloroserpine-500 component of Butiserpazide component of Metatensin component of Naquival component of Regroton component of Renese R Crystoserpine CS-1913 D00197 Darebon DB00206 Deserpine Diupres Diupres 250 Diupres 500 Diupres-250 Diupres-500 Diurese-R Diutensen-R DivK1c_000012 Dralserp DSSTox_CID_1237 DSSTox_GSID_21237 DSSTox_RID_76029 DTXSID7021237 Eberpine Eberspine Ebserpine EINECS 200-047-9 Elfanex Elserpine Enipresser ENT 50146 ENT-50146 EPA Pesticide Chemical Code 123101 esc aspere Escaspere Eserpine Eskaserp Eskaserpine EU-0100073 gammaserpine Gilucard GTPL4823 H 520 H.R.-50 Helfoserpin Hexaplin Hiposerpil Hiserpia HMS1570P11 HMS1920P04 HMS2092G05 HMS2097P11 HMS2234E24 HMS3260O07 HMS3413D20 HMS3677D20 HMS3714P11 HMS500A14 HSDB 213 HYDROCHLOROTHIAZIDE W/ RESERPINE Hydro-Fluserpine #1 Hydromox R Hydromox-R Hydropine Hydropres 25 Hydropres 50 HYDRO-RESERP Hydro-Reserpine-25 Hydro-Reserpine-50 Hydroserp HYDRO-SERP "25" HYDRO-SERP "50" Hydroserpalan Hydroserpine #1 Hydroserpine Plus Hydrosine 25 HY-N0480 Hypercal B Hypersil Hypersine Hypertane forte Hypertensan IDI1_000012 Idoserp Idsoserp Interpina J10192 KBio1_000012 KBio2_000549 KBio2_003117 KBio2_005685 KBio3_001808 KBioGR_001397 KBioSS_000549 Key-serpine Kitine Klimanosid KS-5106 l -Carpserp l"-Carpserp l\ l-Carpserp Lemiserp Lopac0_000073 loweser p Loweserp LP00073 LS-1306 Mallopress Marnitension simple Maviserpin Mayserpine MCULE-9131256292 MCULE-9946449258 MEGxp0_001904 Mephaserpin Metatensin #2 Metatensin #4 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate methyl (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-bis(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-{[(3,4,5-trimethoxyphenyl)carbonyl]oxy}yohimban-16-carboxylate methyl 11,17alpha-dimethoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimbane-16beta-carboxylate Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate 3,4,5-trimethoxybenzoate (ester) methyl dimethoxy-(3,4,5-trimethoxybenzoyl)oxy-[?]carboxylate methyl o-(3,4,5-trimethoxybenzo yl)reserpate methyl o-(3,4,5-trimethoxybenzoyl)reserpate Methyl reserpate 3,4,5-trimethoxybenzoate (ester) Methyl reserpate 3,4,5-trimethoxybenzoic acid ester Methyl reserpate 3,5-trimethoxybenzoic acid ester Methyl reserpate 3,5-trimethyloxybenzoic acid Methyl reserpate 3,4,5-Trimethoxybenzoic acid ester Methylreserpate 3,4,5-trimethoxybenzoic acid Methylreserpate 3,4,5-Trimethoxybenzoic acid ester MFCD00005091 MLS002154046 MLS006011754 Modenol Naquival NCGC00091250-01 NCGC00091250-02 NCGC00091250-03 NCGC00091250-04 NCGC00091250-05 NCGC00091250-06 NCGC00091250-07 NCGC00091250-08 NCGC00091250-09 NCGC00091250-10 NCGC00091250-12 NCGC00091250-14 NCGC00254489-01 NCGC00259944-01 NCGC00260758-01 NCI60_004446 NCI-C50157 nembuserpin Neo-antitensol neose rfin Neoserfin Neoserp neo-serp Neoslowten NINDS_000012 NSC 237659 NSC237659 NSC-237659 NSC59272 NSC-59272 NSC757309 NSC-757309 Orthoserpina Perskleran Pharmakon1600-01500526 Pressimedin Prestwick_147 Prestwick0_000875 Prestwick1_000875 Prestwick2_000875 Prestwick3_000875 Purserpine Q-100566 Q407841 Quiescin R 0875 rau sedyl Raucap Raudiford Raudixin Raudixoid Raugal Raulen Rauloydin Raumorine Raunervil Raunorine Raunova Raupasil Raupoid Raurine Rausan Rau-Sed Rausedan Rausedil Rausedyl Rauserpin Rauserpin-Alk Rauserpine Rauserpol Rausingle Rautrin Rauvlid Rauwasedin Rauwilid Rauwiloid Rauwipur Rauwita Rauwoleaf Rawilid RCRA waste no. U200 Rcra waste number U200 Recipin Regroton Renese R Renese-R R-e-s Resaltex rese rpamed Resedrex Resedril Rese-lar Reser-ar Reserbal Resercaps Resercen Reserfia Reserjen Reserlor Reserp Reserpal Reserpamed Reserpanca Reserpene Reserpex Reserpic acid methyl ester 3,4,5-trimethoxybenzoate (ester) Reserpidefe Reserpil Reserpin Reserpina Reserpina [INN-Spanish] reserpine Reserpine (JP17/USP/INN) Reserpine [USAN:INN:BAN:JAN] Reserpine [USP:INN:BAN:JAN] RESERPINE AND HYDROCHLOROTHIAZIDE RESERPINE AND HYDROCHLOROTHIAZIDE-50 Reserpine base reserpine crystalline Reserpine solution, 1 pg/muL in methanol: water (1:1) Reserpine Standard for LC-MS, analytical standard, for LC-MS Reserpine, 99% Reserpine, certified reference material, TraceCERT(R) Reserpine, crystallized, >=99.0% (HPLC) Reserpine, European Pharmacopoeia (EP) Reference Standard Reserpine, Pharmaceutical Secondary Standard Certified Reference Material Reserpine, United States Pharmacopeia (USP) Reference Standard Reserpine, Vetec(TM) reagent grade Reserpine,(S) Reserpine,98% Reserpine/ Reserpinum Reserpka Reserpoid Reserpur Reserutin Resiatric Residin Residine Resine Resocalm Resperin Resperine Respital Restran Rezerpin Riserpa Rivased Rivasin RKL10049 Rolserp Roxel Roxinoid Roxynoid Ryser Salupres Salutensin Salutensin-Demi Sandril Sandron SBI-0050061.P004 SC-18569 SCHEMBL2589 SDCCGSBI-0050061.P005 se rpate Sedaraupin Sedaraupina Sederaupin Sedserp Seominal Serfin Serfolia Serolfia Serp-AFD Serpalan Serpalan (TN) Serpaloid Serpaneurona Serpanray Serpasil Serpasil premix Serpasil-apresoline Serpasil-Esidrix #1 Serpasil-Esidrix #2 Serpasol Serpate Serpazil Serpazol Serpedin Serpen Serpena Serpentil Serpentin Serpentina Serpicon Serpil Serpiloid Serpilum Serpine Serpine (pharmaceutical) Serpipur Serpivate Serpivite Serpogen Serpoid Serpone Serpyrit Sertabs Sertens Sertensin Sertina SK-Reserpine SMR000059122 Solfo serpine SPBio_002870 Spectrum_000109 SPECTRUM1500526 Spectrum3_000894 Spectrum4_000989 Spectrum5_001415 STK801975 Supergan SW196458-3 Tefaserpina Tempo-Reserpina Temposerpine Tensanyl Tenserpinie Tensional Tensionorme Tepserpine Terbolan Tox21_111107 Tox21_111107_1 Tox21_202395 Tox21_300537 Tox21_500073 Transerpin Trimethoxybenzoyl methyl reserpate Triserpin T-Serp Tylandril UNII-8B1QWR724A Unilord UNM000011053801 Usaf cb-27 Veriloid VI XO Vio-Serpine VIXO V-Serp WLN: T F6 D5 C666 EM ON&&TTTJ HO1 SOVR CO1 DO1 EO1& TO1 UVO1 yohimban-16-carboxylic acid derivative of benz[g]indolo[2,3-a]quinolizine Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)- Yohimban-16-carboxylic acid,11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)- Yohimban-16-carboxylic acid,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)- ZINC3938746

1.2 Inchi
InChI=1/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
1.3 InChkey
QEVHRUUCFGRFIF-UHFFFAOYSA-N
1.4 Canonical Smiles
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
1.5 Isomers Smiles
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC
(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
2. 3D Conformer
3. Properties
3.1 Appearance
light yellow powder
3.2 Density
1.32
3.3 Melting Point
265℃ (dec.)
3.4 Boiling Point
700.1°Cat760mmHg
3.5 Refractive Index
177 ° (C=1, DMF)
3.6 Flash Point
377.2°C
3.7 Solubility
Insoluble
3.8 Color/Form
White or pale buff to slightly yellowish powder
Long prisms from dil acetone
3.9 Stability
Stable, but darkens slowly in light. Combustible. Incompatible with strong acids, reducing agents, oxidizing agents.
3.9 Stability
3.10 HS Code
3003909090
3.11 Storage temp
2-8°C
3.12 Spectral properties
Specific optical rotation: -118 deg @ 23 deg C/D (c= 1 in chloroform), -168 deg @ 26 deg C/D (c= 0.624 in dimethylformamide), -164 deg @ 26 deg C/D (c= 0.96 in pyridine); max absorption (chloroform): 216 nm, 267 nm, 295 nm (log e= 61,700; 17,000; 10,200)
UV: 6-1224 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
MASS: 283 (Aldermaston, Eight Peak Index of Mass Spectra, UK)
Intense mass spectral peaks: 195 m/z, 365 m/z, 397 m/z, 608 m/z
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R10;R36;R67
4.3 Safety Statements
S26
4.4 Hazard Note
H302
4.5 Safety
Hazard Codes:Xn,Xi
Risk Statements:22-67-36-10
22:Harmful if swallowed
67:Vapors may cause drowsiness and dizziness
36:Irritating to the eyes
10:Flammable
Safety Statements:22-36/37/39-26
22:Do not breathe dust
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
RIDADR:3077
WGK Germany:3
PackingGroup:II
Hazardous Substances Data:50-55-5(Hazardous Substances Data)
4.6 PackingGroup
II
4.7 Transport
UN 1219
4.8 Formulations/Preparations
Reserpine (Sandril, Serpasil, others) is available in tablets that contain 0.1, 0.25 or 1.0 mg or in capsules that contain 0.5 mg
Dosage Forms- Extended-Release Capsules: 0.5 mg. Elixir: 0.2 mg/4 ml; Injection: 5 mg/2 ml, and 25 mg/10 ml; Tablets; 0.1, 0.25, 0.5, and 1 mg
Reserpine combinations: Oral tablets: 0.1 mg with hydralazine hydrochloride 25 mg: Serpasil, Apresoline, Hydrochloride #1 (with tartrazine) (Ciba); 0.1 mg with hydralazine hydrochloride 25 mg and hydrochlorothiazide 15 mg: Cherpas (Kay), HHR (Geneva Generics, Schein, Towne), Hydroserpine Plus (Zenith), Rezide (Edward), Ser-A-Gen (Goldline) Ser-Ap-Es (Ciba), Serathide (Interstate), Serpazide (Major), Tri-Hydroserpine (Rugby), Unipres (Reid-Rowell).
Reserpine combinations: Oral tablets: 0.1 mg with hydrochlorothiazide 25 mg: Serpasil, Esidrix (with tartazine) (Ciba); 0.1 mg with hydrochlorothiazide 50 mg: Serpasil, Esidrix #2 (with tartazine) (Ciba), 0.1 mg with methyclothiazide 2.5 mg: Diutensen-R (Wallace); 0.1 mg with trichloromethiazide: 2 mg: Metatensin #2 (with tartrazine) (Merrell Dow); 0.1 mg with trichlormethiazide 4 mg: Diurese-R (American Urologicals), Metatensin #4 (Merrell Dow), Naquival (with tatazine) (Schering), Trichlormethanizide with resperpine tablets (Bolar, Moore); Trichlortensin (Rugby); 0.125 mg with chlorothiazide 250 mg: Chloroserp-250 (Quality Generics), Chloroserpine-250 (Rugby, Schein), Diupres 250.
Reserpine combinations: Oral tablets: 0.125 mg with chlorothiazide 500 mg: Chloroserp-500 (Quality Generics), Chloroserpine-500 (Rugby, Schein), Diupres 500 (MSD); 0.125 mg with chlorthalidone 25 mg: Demi-Regroton (USV); 0.125 mg with hydrochlorothiazide 25 mg: Hydropres 25 (MSD), Hydro-Reserpine-25 (Interstate), Hydroserp (Bioline, Quality Generics), Hydroserpine #1 (Goldline, Rugby, Schein, Zenith), Hydrosine 25 mg (Major), Mallopress (Mallard); 0.125 mg with hydrochlorothiazide 50 mg: Hydropres 50 (MSD), Hydro-Reserpine-50 (Interstate), Hydroserp (Bioline, Quality Generics), Hydroserpalan (Lannett), Hydroserpine #2 (Goldline, Rugby, Schein, Zenith), Hydrosine 50 mg (Major), Hydrotensin-50 (Mayrand).
Reserpine combinations: Oral tablets: 0.125 mg with hydroflumethiazide 25 mg: Hydro-Fluserpine #1 (Schein), Hydropine (Rugby), Salazide-Demi (major), Salutensin-Demi (Bristol); 0.125 mg with quinethazone 50 mg: Hydromox-R (Lederle); 0.2 mg with hydralazine hydrochloride 50 mg: Serpasil-Apresoline Hydrochloride #2 (with tartrazine) (Ciba); 0.25 mg with chlorthalidone 50 mg: Regroton (USV); 0.25 mg with polythiazide 2 mg: Renese-R (Pfizer).
Oral tablets: Serpalan (Lilly) 0.1 and 0.25 mg; Serpasil (Lannett) 0.1 and 0.25 mg; Serpate (Vale) 0.1 and 0.25 mg; 1 mg Reserpine tablets (Towne)
Reserpine Elixir: An Elixir containing reserpine and alcohol 11 to 13%.
Reserpine Injection: A sterile solution of resperine in water for injections, prepared with the aid of a suitable acid.
Seominal: Tablets each containing reserpine 200 ug, phenobarbitone 10 mg, and theobromine 325 mg.
4.9 Exposure Standards and Regulations
Drug products withdrawn or removed from the market for reasons of safety or effectiveness. Reserpine: All oral dosage form drug products containing more than 1 milligram of reserpine.
Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).
4.10 Specification

off-white crystalline powder
usageEng:An indole alkaloid found in Rauwolfia serpentina. Inhibits vesicular uptake of catecholamines and serotonin. Reserpine is reasonably anticipated to be a human carcinogen. Antihypertensive.
Safety Statements:22-36/37/39-26
22:Do not breathe dust
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
4.11 Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
A potential candidate for rotary kiln incineration at a temperature range of 820 to 1,600 deg C and residence times of seconds for liquids and gases, and hours for solids. A potential candidate for fluidized bed incineration at a temperature range of 450 to 980 deg C and residence times of seconds for liquids and gases, and longer for solids. /From table/
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Computational chemical data
  • Molecular Weight:608.6787g/mol
  • Molecular Formula:C33H40N2O9
  • Exact Mass:608.273381
  • Monoisotopic Mass:608.273381
  • Complexity:1000
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:118
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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