(1beta,3alpha,5beta,7alpha)-1,3,7-Trihydroxycholan-24-oic acid
[CAS# 99598-04-6]

Identification

• Name: (1beta,3alpha,5beta,7alpha)-1,3,7-Trihydroxycholan-24-oic acid
• Synonyms: 1β,3α,7α-Trihydroxy-5β-cholan-24-oic Acid; 3a,12b-Dihydroxy-5b-cholanoic acid; 3-hydroxy-2-methyl-[S-(R,R)]-Butanoic acid
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.57
• CAS Registry Number: 99598-04-6
• SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2[C@H](O)C[C@@H]3C[C@H](O)C[C@@H](O)[C@@]34C)C
• InChI: 1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-,24+/m1/s1
• InChIKey: GYUVAHWOVINGNE-RWXZXXAWSA-N

Properties

• Density: 1.185g/cm³ (Cal.)
• Boiling point: 583.876°C at 760 mmHg (Cal.)
• Flash point: 320.956°C (Cal.)