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Home> Hot Product Listed Y   > Yohimban-16-carboxylicacid,11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]...

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
EINECS(EC#):246-471-8
Molecular Weight:634.79
Molecular Formula:C35H42 N2 O9 (Products with the same molecular formula)
MOL File:24815-24-5.mol
Names and Identifiers
Synonyms

Rescinnamine (6CI)3,4,5-Trimethoxycinnamoyl methyl reserpate3b,20a-Yohimban-16b-carboxylic acid, 18b-hydroxy-11,17a-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate(ester) (8CI) Reserpic acid methyl ester 3,4,5-trimethoxycinnamate Anaprel Cinnaloid NSC 15628CartricResealoid Apoterin SO-(3,4,5-Trimethoxy-trans-cinnamoyl) methyl reserpate Methyl trimethoxycinnamoylreserpate ModerilReserpinine (C35 alkaloid)Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv. Scinnamina Apoterin Rescinnamin 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) ReserpinineYohimban-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)- Rescisan

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
InChkey
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
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)
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.
Reach Info
Synthesis Route
24815-24-5Total: 1 Synthesis Route
Precursor and Product
Computational chemical data

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