5beta-Cholanic Acid-3beta,12alpha-Diol
[CAS# 570-63-8]

Identification

• Name: 5beta-Cholanic Acid-3beta,12alpha-Diol
• Synonyms: (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid; 3Beta,12Alpha-Dihydroxy-5Beta-Cholan-24-Oic Acid; Lmst04010042
• Molecular Formula: C₂₄H₄₀O₄
• Molecular Weight: 392.58
• CAS Registry Number: 570-63-8
• SMILES: [C@@H]1(CC[C@]3([C@@H](C1)CC[C@H]4[C@@H]2CC[C@H]([C@@H](CCC(=O)O)C)[C@@]2(C)[C@H](C[C@H]34)O)C)O
• InChI: 1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1
• InChIKey: KXGVEGMKQFWNSR-OFYXWCICSA-N

Properties

• Density: 1.129g/cm³ (Cal.)
• Boiling point: 547.148°C at 760 mmHg (Cal.)
• Flash point: 298.768°C (Cal.)