(20alpha)-16,17-Didehydro-11-Methoxy-19beta-Methyl-18-Oxayohimban-16-Carboxylic Acid Methyl Ester
[CAS# 14883-83-1]

Identification

• Name: (20alpha)-16,17-Didehydro-11-Methoxy-19beta-Methyl-18-Oxayohimban-16-Carboxylic Acid Methyl Ester
• Synonyms: Aids-003046; Aids003046; Raunitidine
• Molecular Formula: C₂₂H₂₆N₂O₄
• Molecular Weight: 382.46
• CAS Registry Number: 14883-83-1
• SMILES: [C@@H]45[C@@H](CN3[C@H](C1=C(C2=C([NH]1)C=C(OC)C=C2)CC3)C4)[C@H](OC=C5C(OC)=O)C
• 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+/m1/s1
• InChIKey: KXEMQEGRZWUKJS-OVXHWVBHSA-N

Properties

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