(1beta,3alpha,5beta,7alpha,12alpha)-1,3,7,12-Tetrahydroxycholan-24-oic acid
[CAS# 80875-94-1]

Identification

• Name: (1beta,3alpha,5beta,7alpha,12alpha)-1,3,7,12-Tetrahydroxycholan-24-oic acid
• Synonyms: 1b-Hydroxycholic acid; 1β,3α,7α,12α-Tetrahydroxy-5β-cholan-24-oic Acid; cholic acid, 1β-hydroxy-
• Molecular Formula: C₂₄H₄₀O₆
• Molecular Weight: 424.57
• CAS Registry Number: 80875-94-1
• SMILES: O=C(O)CC[C@@H](C)[C@H]4CC[C@H]3[C@H]2[C@@H]([C@@]1([C@@H](C[C@H](O)C[C@H]1O)C[C@H]2O)C)C[C@H](O)[C@@]34C
• InChI: 1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14+,15-,16+,17+,18-,19-,20+,22+,23+,24-/m1/s1
• InChIKey: UYVVLXVBEQAATF-WAIVXGPNSA-N

Properties

• Density: 1.242g/cm³ (Cal.)
• Boiling point: 621.279°C at 760 mmHg (Cal.)
• Flash point: 343.551°C (Cal.)