(3alpha,5beta,6beta,7alpha,12alpha)-3,6,7,12-Tetrahydroxycholan-24-oic acid
[CAS# 80875-93-0]

Identification

• Name: (3alpha,5beta,6beta,7alpha,12alpha)-3,6,7,12-Tetrahydroxycholan-24-oic acid
• Synonyms: 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic; 3α,6β,7α,12α-Tetrahydroxy-5β-cholan-24-oic Acid
• Molecular Formula: C₂₄H₄₀O₆
• Molecular Weight: 424.57
• CAS Registry Number: 80875-93-0
• 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)CC1)[C@H](O)[C@H]2O)C)C[C@H](O)[C@@]34C
• InChI: 1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1
• InChIKey: COCMFMBNEAMQMA-VGKGADPCSA-N

Properties

• Density: 1.242g/cm³ (Cal.)
• Boiling point: 602.465°C at 760 mmHg (Cal.)
• Flash point: 332.186°C (Cal.)