Methyl (5beta,7alpha)-7-Acetoxy-3,12-Dioxocholan-24-Oate
[CAS# 60354-42-9]

Identification

• Name: Methyl (5beta,7alpha)-7-Acetoxy-3,12-Dioxocholan-24-Oate
• Synonyms: Methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-Acetoxy-10,13-Dimethyl-3,12-Dioxo-2,4,5,6,7,8,9,11,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoate; (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-Acetoxy-10,13-Dimethyl-3,12-Dioxo-2,4,5,6,7,8,9,11,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid Methyl Ester; (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-Acetoxy-3,12-Diketo-10,13-Dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid Methyl Ester
• Molecular Formula: C₂₇H₄₀O₆
• Molecular Weight: 460.61
• CAS Registry Number: 60354-42-9
• EINECS: 262-196-6
• SMILES: [C@]34([C@H]([C@H]1[C@@H]([C@@]2([C@H](C[C@H]1OC(=O)C)CC(=O)CC2)C)CC3=O)CC[C@@H]4[C@@H](CCC(=O)OC)C)C
• InChI: 1S/C27H40O6/c1-15(6-9-24(31)32-5)19-7-8-20-25-21(14-23(30)27(19,20)4)26(3)11-10-18(29)12-17(26)13-22(25)33-16(2)28/h15,17,19-22,25H,6-14H2,1-5H3/t15-,17+,19-,20+,21+,22-,25+,26+,27-/m1/s1
• InChIKey: OMMPWAYKPXWRDV-MAWLZVMFSA-N

Properties

• Density: 1.151g/cm³ (Cal.)
• Boiling point: 547.182°C at 760 mmHg (Cal.)
• Flash point: 231.35°C (Cal.)