(4alpha,5alpha,6beta,17alpha)-6-(Benzoyloxy)-17-Hydroxy-4,17-Dimethyl-9,15-Cyclo-C,18-Dinor-14,15-Secoandrostane-4-Carboxylic Acid
[CAS# 129058-58-8]

Identification

• Name: (4alpha,5alpha,6beta,17alpha)-6-(Benzoyloxy)-17-Hydroxy-4,17-Dimethyl-9,15-Cyclo-C,18-Dinor-14,15-Secoandrostane-4-Carboxylic Acid
• Synonyms: 9,15-Cyclo-C,18-Dinor-14,15-Secoandrostane-4-Carboxylic Acid, 6-(Benzoyloxy)-17-Hydroxy-4,17-Dimethyl-, (4Alpha,5Alpha,6Beta,17Alpha)-; Scopadulin
• Molecular Formula: C₂₇H₃₆O₅
• Molecular Weight: 440.58
• CAS Registry Number: 129058-58-8
• SMILES: [C@H]14C5([C@@]3([C@H]([C@@H](C1)OC(C2=CC=CC=C2)=O)[C@@H](CCC3)C(=O)OC)C)CC[C@@]([C@H](C4)C5)(C)O
• InChI: 1S/C27H36O5/c1-25-11-7-10-20(24(29)31-3)22(25)21(32-23(28)17-8-5-4-6-9-17)15-18-14-19-16-27(18,25)13-12-26(19,2)30/h4-6,8-9,18-22,30H,7,10-16H2,1-3H3/t18-,19-,20-,21-,22+,25+,26-,27?/m1/s1
• InChIKey: IFYYILLQBMRJSK-AQGGARRLSA-N

Properties

• Density: 1.207g/cm³ (Cal.)
• Boiling point: 543.697°C at 760 mmHg (Cal.)
• Flash point: 175.792°C (Cal.)