(5R)-5-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]Hexanoic Acid
[CAS# 38636-78-1]

Identification

• Name: (5R)-5-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]Hexanoic Acid
• Synonyms: Homocdca; Homochenodeoxycholic Acid; Cholane-24-Carboxylic Acid, 3,7-Dihydroxy-, (3Alpha,5Beta,7Alpha)-
• Molecular Formula: C₂₅H₄₂O₄
• Molecular Weight: 406.60
• CAS Registry Number: 38636-78-1
• SMILES: [C@]34([C@H]([C@H]1[C@@H]([C@@]2([C@H](C[C@H]1O)C[C@@H](CC2)O)C)CC3)CC[C@@H]4[C@@H](CCCC(=O)O)C)C
• InChI: 1S/C25H42O4/c1-15(5-4-6-22(28)29)18-7-8-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
• InChIKey: ZKKGBMOMGYRROF-IFJDUOSNSA-N

Properties

• Density: 1.116g/cm³ (Cal.)
• Boiling point: 557.612°C at 760 mmHg (Cal.)
• Flash point: 305.09°C (Cal.)