(5beta,7alpha)-7-Hydroxy-3-oxocholan-24-oic acid
[CAS# 77059-13-3]

Identification

• Name: (5beta,7alpha)-7-Hydroxy-3-oxocholan-24-oic acid
• Synonyms: (4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid; (5β,7α)-7-hydroxy-3-oxocholan-24-oic acid; 3 α-hydroxy-7β-fluoro-5β-cholan-24-oic acid
• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.56
• CAS Registry Number: 77059-13-3
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C
• InChI: 1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1
• InChIKey: KNVADAPHVNKTEP-CIGXQKLNSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 545.9±25.0°C at 760 mmHg (Cal.)
• Flash point: 298.0±19.7°C (Cal.)