(20a)-16,17-Didehydro-11-Methoxy-19a-Methyl-18-Oxayohimban-16-Carboxylic Acid Methyl Ester
[CAS# 482-96-2]

Identification

• Name: (20a)-16,17-Didehydro-11-Methoxy-19a-Methyl-18-Oxayohimban-16-Carboxylic Acid Methyl Ester
• Synonyms: Heterophylline (Van); Oxayohimban-16-Carboxylic Acid, 16,17-Didehydro-10-Methoxy-19-Methyl-, Methyl Ester, (19Alpha,20Alpha)- (9Ci); Aricine (8Ci)
• Molecular Formula: C₂₂H₂₆N₂O₄
• Molecular Weight: 382.46
• CAS Registry Number: 482-96-2
• SMILES: [C@@H]15C(=CO[C@H]([C@@H]1CN4[C@H](C2=C(C3=C([NH]2)C=C(OC)C=C3)CC4)C5)C)C(=O)OC
• InChI: 1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1
• InChIKey: KXEMQEGRZWUKJS-RURTYGRKSA-N

Properties

• Density: 1.309g/cm³ (Cal.)
• Boiling point: 553.043°C at 760 mmHg (Cal.)
• Flash point: 288.27°C (Cal.)