(3a,5b)-3-Hydroxy-6-oxo-Cholan-24-oic acid
[CAS# 2393-61-5]

Identification

• Name: (3a,5b)-3-Hydroxy-6-oxo-Cholan-24-oic acid
• Synonyms: (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-Hydroxy-6-Keto-10,13-Dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Valeric Acid; (3Alpha,5Beta)-3-Hydroxy-6-Oxocholan-24-Oic Acid; Cholan-24-Oic Acid, 3-Hydroxy-6-Oxo-, (3Alpha,5Beta)-
• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.56
• CAS Registry Number: 2393-61-5
• SMILES: [C@@]34(C)[C@@H]1[C@H]([C@H]2[C@@](CC1)(C)[C@H](CC2)[C@@H](CCC(=O)O)C)CC([C@@H]3C[C@@H](CC4)O)=O
• InChI: 1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1
• InChIKey: JWZBXKZZDYMDCJ-IJPFKRJSSA-N

Properties

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