(4R)-4-[(3S,5S,7S,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]Pentanoic Acid
[CAS# 78919-26-3]

Identification

• Name: (4R)-4-[(3S,5S,7S,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]Pentanoic Acid
• Synonyms: (4R)-4-[(3S,5S,7S,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]Valeric Acid; Isoursodeoxycholic Acid; 3Beta,7Beta-Dihydroxy-5Beta-Cholan-24-Oic Acid
• Molecular Formula: C₂₄H₄₀O₄
• Molecular Weight: 392.58
• CAS Registry Number: 78919-26-3
• SMILES: [C@@H]1(CC[C@]2([C@@H](C1)C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@@H](CCC(O)=O)C)C)O)C)O
• InChI: 1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
• InChIKey: RUDATBOHQWOJDD-DNMBCGTGSA-N

Properties

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