(4R)-4-[(3R,5R,8R,9S,10S,12R,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]Pentanoic Acid
[CAS# 570-62-7]

Identification

• Name: (4R)-4-[(3R,5R,8R,9S,10S,12R,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]Pentanoic Acid
• Synonyms: (4R)-4-[(3R,5R,8R,9S,10S,12R,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; Ccris 3992; 3Alpha,12Beta-Dihydroxy-5Beta-Cholan-24-Oic Acid
• Molecular Formula: C₂₄H₄₀O₄
• Molecular Weight: 392.58
• CAS Registry Number: 570-62-7
• SMILES: [C@]34([C@H]([C@H]1[C@@H]([C@@]2([C@H](CC1)C[C@@H](CC2)O)C)C[C@H]3O)CC[C@@H]4[C@@H](CCC(=O)O)C)C
• 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-MFSKYVBHSA-N

Properties

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