(3beta,20alpha)-11,17alpha-Dimethoxy-18beta-[[3,5-Dimethoxy-4-(Sec-Butyl)Benzoyl]Oxy]Yohimban-16beta-Carboxylic Acid Methyl Ester
[CAS# 55729-37-8]

Identification

• Name: (3beta,20alpha)-11,17alpha-Dimethoxy-18beta-[[3,5-Dimethoxy-4-(Sec-Butyl)Benzoyl]Oxy]Yohimban-16beta-Carboxylic Acid Methyl Ester
• Synonyms: Yohimban-16-Carboxylic Acid, 11,17-Dimethoxy-18-((3,5-Dimethoxy-4-(1-Methylpropyl)Benzoyl)Oxy)-, Methyl Ester, (3-Beta,16-Beta,17-Alpha,18-Beta,20-Alpha)-; Brn 0953773
• Molecular Formula: C₃₆H₄₆N₂O₈
• Molecular Weight: 634.77
• CAS Registry Number: 55729-37-8
• 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)OC)C(CC)C)OC)=O)C6=C([NH]5)C=C(C=C6)OC
• InChI: 1S/C36H46N2O8/c1-8-19(2)31-28(42-4)13-20(14-29(31)43-5)35(39)46-30-15-21-18-38-12-11-24-23-10-9-22(41-3)16-26(23)37-33(24)27(38)17-25(21)32(34(30)44-6)36(40)45-7/h9-10,13-14,16,19,21,25,27,30,32,34,37H,8,11-12,15,17-18H2,1-7H3/t19?,21-,25+,27-,30-,32+,34+/m1/s1
• InChIKey: QAPXTTCEFRWEQB-JAUGYRKISA-N

Properties

• Density: 1.267g/cm³ (Cal.)
• Boiling point: 760.48°C at 760 mmHg (Cal.)
• Flash point: 413.724°C (Cal.)