2,3,6,7-Tetrahydroxycholanoic Acid
[CAS# 83504-21-6]

Identification

• Name: 2,3,6,7-Tetrahydroxycholanoic Acid
• Synonyms: (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3,6,7-Tetrahydroxy-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; 2,3,6,7-Tetrahydroxycholanoic Acid; 2,3,6,7-Thca
• Molecular Formula: C₂₄H₄₀O₆
• Molecular Weight: 424.58
• CAS Registry Number: 83504-21-6
• SMILES: [C@@H]23C(C(C1CC(C(C[C@@]1([C@H]2CC[C@]4([C@H]3CC[C@@H]4[C@@H](CCC(=O)O)C)C)C)O)O)O)O
• InChI: 1S/C24H40O6/c1-12(4-7-19(27)28)13-5-6-14-20-15(8-9-23(13,14)2)24(3)11-18(26)17(25)10-16(24)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: KAHZQJKLALFAGB-GJBXGSECSA-N

Properties

• Density: 1.242g/cm³ (Cal.)
• Boiling point: 584.143°C at 760 mmHg (Cal.)
• Flash point: 321.117°C (Cal.)