(4R)-4-[(3R,4R,5S,7R,8S,9S,10R,13R,14S,17R)-3,4,7-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# 117590-81-5]

Identification

• Name: (4R)-4-[(3R,4R,5S,7R,8S,9S,10R,13R,14S,17R)-3,4,7-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,4R,5S,7R,8S,9S,10R,13R,14S,17R)-3,4,7-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; 3Alpha,4Beta,7Alpha-Trihydroxy-5Beta-Cholan-24-Oic Acid; Lmst04010060
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.58
• CAS Registry Number: 117590-81-5
• SMILES: [C@@H]4([C@@H](CCC(=O)O)C)[C@@]3([C@H]([C@@H]2[C@@H](C[C@@H]1[C@H]([C@@H](CC[C@@]1([C@H]2CC3)C)O)O)O)CC4)C
• InChI: 1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1
• InChIKey: AIHWGPJJINPTRP-GYNBETSRSA-N

Properties

• Density: 1.185g/cm³ (Cal.)
• Boiling point: 565.688°C at 760 mmHg (Cal.)
• Flash point: 309.968°C (Cal.)