(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-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# 39016-49-4]

Identification

• Name: (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-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,5R,8S,9S,10R,13R,14S,17R)-3,6,7-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; 3,6,7-Trihydroxy-5-Cholanoic Acid; 3Alpha,6Alpha,7Beta-Trihydroxy-5Beta-Cholanoic Acid
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.58
• CAS Registry Number: 39016-49-4
• SMILES: [C@H]1(CC[C@]2([C@@H](C1)C(C([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(O)=O)C)O)O)C)O
• InChI: 1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21?,22?,23-,24-/m1/s1
• InChIKey: DKPMWHFRUGMUKF-JDDNAIEOSA-N

Properties

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