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Yohimban-16-carboxylicacid,11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]oxy]-,methyl ester, (3b,16b,17a,18b,20a)-(CAS No. 24815-24-5)

Yohimban-16-carboxylicacid,11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]oxy]-,methyl ester, (3b,16b,17a,18b,20a)- C35H42N2O9 (cas 24815-24-5) Molecular Structure

24815-24-5 Structure

Identification and Related Records

【Name】
Yohimban-16-carboxylicacid,11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]oxy]-,methyl ester, (3b,16b,17a,18b,20a)-
【CAS Registry number】
24815-24-5
【Synonyms】
3b,20a-Yohimban-16b-carboxylic acid, 18b-hydroxy-11,17a-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate(ester) (8CI)
Rescinnamine (6CI)
Yohimban-16-carboxylic acid,11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]oxy]-,methyl ester, (3b,16b,17a,18b,20a)- (9CI)
Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.
3,4,5-Trimethoxycinnamoyl methyl reserpate
Anaprel
Apoterin
Apoterin S
Cartric
Cinnaloid
Methyl trimethoxycinnamoylreserpate
Moderil
NSC 15628
O-(3,4,5-Trimethoxy-trans-cinnamoyl) methyl reserpate
Rescinnamin
Rescisan
Resealoid
Reserpic acid methyl ester 3,4,5-trimethoxycinnamate
Reserpinine
Reserpinine (C35 alkaloid)
Scinnamina
【EINECS(EC#)】
246-471-8
【Molecular Formula】
C35H42 N2 O9 (Products with the same molecular formula)
【Molecular Weight】
634.79
【Inchi】
InChI=1/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1
【InChIKey】
SZLZWPPUNLXJEA-JXMROGBWSA-N
【Canonical SMILES】
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC
【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)/C=C/C6=CC(=C(C(=C6)OC)OC)OC
【MOL File】
24815-24-5.mol

Chemical and Physical Properties

【Appearance】
white to cream powder
【Density】
1.31g/cm3
【Melting Point】
238 C
【Boiling Point】
756.8°C at 760 mmHg
【Vapour】
8.5E-23mmHg at 25°C
【Refractive Index】
1.621
【Flash Point】
411.5°C
【Water】
negligible Stability Stable, but darkens slowly in light. Incompatible withstrong oxidizing agents. Toxicology Harmful if swallowed. May be harmful if inhaled. Toxicity data
【Solubilities】
negligible

【Color/Form】
Fine needles from benzene
WHITE, OR PALE BUFF TO CREAM-COLORED CRYSTALLINE POWDER
【Stability】
Stable, but darkens slowly in light. Incompatible with strong oxidizing agents.
【Spectral properties】
Specific optical rotation: -97 deg @ 24 deg C/D (c= 1 in chloroform); UV max absorption (methanol): 228, 302 nm (log e= 4.79, 4.48)
UV: 2-551 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:634.71598 [g/mol]
Molecular Formula:C35H42N2O9
XLogP3-AA:4.5
H-Bond Donor:1
H-Bond Acceptor:10
Rotatable Bond Count:11
Exact Mass:634.289031
MonoIsotopic Mass:634.289031
Topological Polar Surface Area:118
Heavy Atom Count:46
Formal Charge:0
Complexity:1080
Isotope Atom Count:0
Defined Atom Stereocenter Count:6
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:7
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:6
Effective Rotor Count:12.6
Conformer Sampling RMSD:1.2
CID Conformer Count:39

Safety and Handling

【Safety Statements 】
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion and subcutaneous routes. Human systemic effects by ingestion: olfactory changes, somnolence, and antipsychotic effects. Experimental reproductive effects. When heated to decomposition it emits toxic NOx.
【HazardClass】
6.1(b)
【Safety】

The Risk Statements of Rescinnamine (CAS NO.24815-24-5):R25 :Toxic if swallowed.
Safety Statements: S22:Do not breathe dust. S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
RIDADR: 1544
HazardClass: 6.1(b)
PackingGroup: III
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion and subcutaneous routes. Human systemic effects by ingestion: olfactory changes, somnolence, and antipsychotic effects. Experimental reproductive effects. When heated to decomposition it emits toxic NOx.

【PackingGroup 】
III
【Transport】
1544
【Exposure Standards and Regulations】
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).
【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.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

...from Rauwolfia spp: Banes et al, J Am Pharm Assoc 47, 625 (1958).

Biomedical Effects and Toxicity

【Therapeutic Uses】
ORAL ADMIN...OF LITTLE VALUE IN MGMNT OF SEVERE HYPERTENSION & THAT ASSOCIATED WITH TOXEMIA OF PREGNANCY EXCEPT IN CONJUNCTION WITH THIAZIDE COMPD OR MORE POTENT ANTIHYPERTENSIVE DRUGS... /RAUWOLFIA ALKALOIDS/
ANTIHYPERTENSIVE /SRP: LARGELY REPLACED BY MORE EFFECTIVE THERAPY/
TRANQUILIZER /SRP: LARGELY REPLACED BY MORE EFFECTIVE THERAPY/
【Biomedical Effects and Toxicity】
RAUWOLFIA ALKALOIDS ARE ABSORBED READILY FROM GI TRACT & FROM PARENTERAL SITES OF INJECTION.
SEE RAUWOLFIA ALKALOIDS. ...PASS PLACENTAL BARRIER & MAY AFFECT NEWBORN. /RAUWOLFIA ALKALOIDS/

Supplier Location

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Diamond member Hangzhou J&H Chemical Co., Ltd
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Telephone:010-86181995
KOA SHOJI CO., LTD.
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Telephone:+81-45-540-6985
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Telephone:+1-215-4532507

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