Basic information
- Name:
Yohimban-16-carboxylicacid, 17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3b,16b,17a,18b,20a)-
- Superlist Name:
- Deserpidine
- CAS No.:
131-01-1
- Molecular Structure:
![Molecular Structure of 131-01-1 (Yohimban-16-carboxylicacid, 17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3b,16b,17a,18b,20a)-)](http://www.lookchem.com/300w/2010/0618/131-01-1.jpg)
- Formula:
- C32H38 N2 O8
- Synonyms:
- 3b,20a-Yohimban-16b-carboxylic acid, 18b-hydroxy-17a-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate(ester) (8CI); Deserpidic acid, methyl ester, 3,4,5-trimethoxybenzoate (6CI);Deserpidine (7CI); Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acidderiv.; 11-Demethoxyreserpine; 11-Desmethoxyreserpine; Canescin; Canescine;Canescine (Rauwolfia); Deserpic acid, methyl ester, 3,4,5-trimethoxybenzoate;Deserpidin; Harmonyl; NSC 72138; Raunormin; Raunormine; Recanescin;Recanescine; Reserpidine
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Chemistry
Molecular Formula: C32H38N2O8
Molar mass: 578.6527 g/mol
EINECS: 205-004-8
Density: 1.32 g/cm3
Flash Point: 362.7 °C
Index of Refraction: 1.625
Boiling Point: 676.1 °C at 760 mmHg
Vapour Pressure: 3.87E-18 mmHg at 25°C
Structure of Deserpidine (131-01-1):
XLogP3-AA: 4.1
H-Bond Donor: 1
H-Bond Acceptor: 9
SMILES: O=C(OC)[C@H]6[C@H]4C[C@@H]3c2nc1ccccc1c2CCN3C[C@H]4C[C@@H](OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@@H]6OC
InChI: InChI=1/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
InChIKey: CVBMAZKKCSYWQR-WCGOZPBSBL
Std. InChI: InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
Std. InChIKey: CVBMAZKKCSYWQR-WCGOZPBSSA-N
Toxicity Data With Reference
| 1. | ivn-rat LD50:15 mg/kg | 27ZQAG Psychotropic Drugs and Related Compounds E. Usdin andD.H. Efron,2nd ed.,1972,104. | ||
| 2. | orl-mus LD50:500 mg/kg | JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. 44 (1955),688. | ||
| 3. | ipr-mus LD50:60 mg/kg | JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. 44 (1955),688. |
Safety Profile
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. Experimental reproductive effects. Questionable human carcinogen producing skin tumors. When heated to decomposition it emits toxic fumes of NOx.
Specification
Deserpidine (131-01-1) also can be called Methyl 17alpha-methoxy-18beta-((3,4,5-trimethoxybenzoyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylate and 3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-17-alpha-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester) .
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