4-[(5S,7S,8S,10S,13R,17R)-3,7,12-Trihydroxy-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# 2955-27-3]

Identification

• Name: 4-[(5S,7S,8S,10S,13R,17R)-3,7,12-Trihydroxy-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-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-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; Cholan-24-Oic Acid, 3,7,12-Trihydroxy-, (3Alpha,5Beta,7Beta,12Alpha)-; 3Alpha,7Beta,12Alpha-Trihydroxy-5Beta-Cholan-24-Oic Acid
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.58
• CAS Registry Number: 2955-27-3
• SMILES: [C@]34([C@H]([C@H]1[C@@H]([C@@]2([C@H](C[C@@H]1O)C[C@@H](CC2)O)C)C[C@@H]3O)CC[C@@H]4[C@@H](CCC(=O)O)C)C
• InChI: 1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/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: BHQCQFFYRZLCQQ-UTLSPDKDSA-N

Properties

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