(5beta)-3-Oxo-Cholan-24-Oic Acid
[CAS# 1553-56-6]

Identification

• Name: (5beta)-3-Oxo-Cholan-24-Oic Acid
• Synonyms: (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-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; 3-Ketolithocholic Acid; 3-Oxo-5Beta-Cholanic Acid
• Molecular Formula: C₂₄H₃₈O₃
• Molecular Weight: 374.56
• CAS Registry Number: 1553-56-6
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)[C@@H](CCC(=O)O)C)(CC[C@@H]2[C@@]4([C@H](CC3)CC(=O)CC4)C)C
• InChI: 1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
• InChIKey: KIQFUORWRVZTHT-OPTMKGCMSA-N

Properties

• Density: 1.069g/cm³ (Cal.)
• Boiling point: 509.342°C at 760 mmHg (Cal.)
• Flash point: 275.929°C (Cal.)