3-beta-Hydroxy-12-Oxo-5-beta-Cholanoic acid
[CAS# 4560-58-1]

Identification

• Name: 3-beta-Hydroxy-12-Oxo-5-beta-Cholanoic acid
• Synonyms: 4-(3-Hydroxy-12-Keto-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl)Valeric Acid; Nsc224319; 12-Keto-Lithocholic Acid
• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.56
• CAS Registry Number: 4560-58-1
• SMILES: C(C(C4C3(C(C2C(C1(C(CC(O)CC1)CC2)C)CC3=O)CC4)C)C)CC(O)=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/h14-20,25H,4-13H2,1-3H3,(H,27,28)
• InChIKey: CVNYHSDFZXHMMJ-UHFFFAOYSA-N

Properties

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