4-(1,3,7,12-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)Pentanoic Acid
[CAS# 63266-89-7]

Identification

• Name: 4-(1,3,7,12-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)Pentanoic Acid
• Synonyms: (4R)-4-[(8S,9S,10S,13R,14S,17R)-1,3,7,12-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; 1,3,7,12-Tetrahydroxycholanoic Acid; 1,3,7,12-Thca
• Molecular Formula: C₂₄H₄₀O₆
• Molecular Weight: 424.58
• CAS Registry Number: 63266-89-7
• SMILES: [C@@H]4([C@@H](CCC(=O)O)C)[C@@]3([C@H]([C@@H]2C(CC1CC(CC([C@@]1([C@H]2CC3O)C)O)O)O)CC4)C
• InChI: 1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13?,14?,15-,16+,17+,18?,19?,20?,22+,23+,24-/m1/s1
• InChIKey: UYVVLXVBEQAATF-KBXJPTNGSA-N

Properties

• Density: 1.242g/cm³ (Cal.)
• Boiling point: 621.279°C at 760 mmHg (Cal.)
• Flash point: 343.551°C (Cal.)