(3beta,20alpha)-11,17alpha-Dimethoxy-18beta-[(3,5-Diethoxy-4-Methoxybenzoyl)Oxy]Yohimban-16beta-Carboxylic Acid Methyl Ester
[CAS# 5700-94-7]

Identification

• Name: (3beta,20alpha)-11,17alpha-Dimethoxy-18beta-[(3,5-Diethoxy-4-Methoxybenzoyl)Oxy]Yohimban-16beta-Carboxylic Acid Methyl Ester
• Synonyms: Reserpic Acid, Methyl Ester, 3,5-Diethoxy-4-Methoxybenzoate; 3-Beta,20-Alpha-Yohimban-16-Beta-Carboxylic Acid, 18-Beta-Hydroxy-11,17-Alpha-Dimethoxy-, Methyl Ester, 3,5-Diethoxy-4-Methoxybenzoate (Ester); Bishomoreserpine
• Molecular Formula: C₃₅H₄₄N₂O₉
• Molecular Weight: 636.74
• CAS Registry Number: 5700-94-7
• SMILES: [C@@H]13C5=C(CCN1C[C@H]2C[C@H]([C@@H]([C@H]([C@H]2C3)C(=O)OC)OC)OC(C4=CC(=C(C(=C4)OCC)OC)OCC)=O)C6=C([NH]5)C=C(C=C6)OC
• InChI: 1S/C35H44N2O9/c1-7-44-27-13-19(14-28(45-8-2)32(27)41-4)34(38)46-29-15-20-18-37-12-11-23-22-10-9-21(40-3)16-25(22)36-31(23)26(37)17-24(20)30(33(29)42-5)35(39)43-6/h9-10,13-14,16,20,24,26,29-30,33,36H,7-8,11-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,30+,33+/m1/s1
• InChIKey: OAHKGCZRPCQUJS-NRDBUMKBSA-N

Properties

• Density: 1.299g/cm³ (Cal.)
• Boiling point: 716.941°C at 760 mmHg (Cal.)
• Flash point: 387.392°C (Cal.)