(5beta,7alpha)-7-Hydroxycholan-24-oic acid
[CAS# 28083-34-3]

Identification

• Name: (5beta,7alpha)-7-Hydroxycholan-24-oic acid
• Synonyms: (5β,7α)-7-hydroxycholan-24-oic acid; 3-deoxyCDCA; 3-deoxy-CDCA
• Molecular Formula: C₂₄H₄₀O₃
• Molecular Weight: 376.57
• CAS Registry Number: 28083-34-3
• 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(CCCC4)C)O)C
• InChI: 1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
• InChIKey: JVMCMMXFADJQKU-MMSVWBHPSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 511.1±23.0°C at 760 mmHg (Cal.)
• Flash point: 277.0±19.1°C (Cal.)
• Refractive index: 1.528 (Cal.)