Methyl 12alpha-Hydroxy-3-Oxo-5beta-Cholan-24-Oate
[CAS# 10538-58-6]

Identification

• Name: Methyl 12alpha-Hydroxy-3-Oxo-5beta-Cholan-24-Oate
• Synonyms: (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-Hydroxy-10,13-Dimethyl-3-Oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid Methyl Ester; (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-Hydroxy-3-Keto-10,13-Dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Valeric Acid Methyl Ester
• Molecular Formula: C₂₅H₄₀O₄
• Molecular Weight: 404.59
• CAS Registry Number: 10538-58-6
• EINECS: 234-115-4
• SMILES: [C@]34([C@H]([C@H]2[C@@H]([C@@]1([C@@H](CC(=O)CC1)CC2)C)C[C@@H]3O)CC[C@@H]4[C@@H](CCC(=O)OC)C)C
• InChI: 1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-16,18-22,27H,5-14H2,1-4H3/t15-,16-,18+,19-,20+,21+,22+,24+,25-/m1/s1
• InChIKey: LOJPGRHPJBGMMF-CNZSLQMUSA-N

Properties

• Density: 1.085g/cm³ (Cal.)
• Boiling point: 505.662°C at 760 mmHg (Cal.)
• Flash point: 162.194°C (Cal.)