12-alpha-Hydroxy-3-Oxo-5-beta-Cholanoic acid
[CAS# 4185-01-7]

Identification

• Name: 12-alpha-Hydroxy-3-Oxo-5-beta-Cholanoic acid
• Synonyms: (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; 12Alpha-Hydroxy-3-Oxo-5Beta-Cholan-24-Oic Acid; Lmst04010168
• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.56
• CAS Registry Number: 4185-01-7
• SMILES: [C@@H]12CC(CC[C@@]1([C@@H]4[C@@H](CC2)[C@@H]3CC[C@H]([C@@H](CCC(=O)O)C)[C@@]3(C)[C@H](C4)O)C)=O
• InChI: 1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1
• InChIKey: WMUMZOAFCDOTRW-OVEHVULHSA-N

Properties

• Density: 1.124g/cm³ (Cal.)
• Boiling point: 545.885°C at 760 mmHg (Cal.)
• Flash point: 298.005°C (Cal.)