(13alpha,17alpha)-11alpha,12alpha-Diacetoxy-14beta,15beta:21,23-Diepoxy-4,4-Dimethyl-3-Oxo-6,7-Seco-24-Nor-5beta-Chola-1,7,20,22-Tetrene-6-Carboxylic Acid Methyl Ester
[CAS# 66610-71-7]

Identification

• Name: (13alpha,17alpha)-11alpha,12alpha-Diacetoxy-14beta,15beta:21,23-Diepoxy-4,4-Dimethyl-3-Oxo-6,7-Seco-24-Nor-5beta-Chola-1,7,20,22-Tetrene-6-Carboxylic Acid Methyl Ester
• Synonyms: Toonacilin
• Molecular Formula: C₃₁H₃₈O₉
• Molecular Weight: 554.64
• CAS Registry Number: 66610-71-7
• SMILES: [C@]245[C@@]([C@@H](OC(=O)C)[C@H]([C@H]([C@@]1([C@H](C(C)(C)C(C=C1)=O)CC(=O)OC)C)C2=C)OC(=O)C)([C@H](C3=COC=C3)C[C@H]4O5)C
• InChI: 1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1
• InChIKey: RRBQYKQIAKFGIS-AMVRVENBSA-N

Properties

• Density: 1.256g/cm³ (Cal.)
• Boiling point: 613.392°C at 760 mmHg (Cal.)
• Flash point: 324.768°C (Cal.)