Hemulcholic Acid
[CAS# 14959-83-2]

Identification

• Name: Hemulcholic Acid
• Synonyms: (4S)-4-[(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]-3-Hydroxy-Pentanoic Acid; (4S)-4-[(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]-3-Hydroxy-Valeric Acid; 3Alpha,7Alpha,22-Trihydroxy-5Beta-Cholan-24-Oic Acid
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.58
• CAS Registry Number: 14959-83-2
• SMILES: [C@@H]4([C@@H](C(CC(=O)O)O)C)[C@@]3([C@H]([C@@H]2[C@@H](C[C@@H]1C[C@@H](CC[C@@]1([C@H]2CC3)C)O)O)CC4)C
• InChI: 1S/C24H40O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,19?,20+,22-,23-,24+/m0/s1
• InChIKey: IPSHXEXQGICLQN-KRRBZGEWSA-N

Properties

• Density: 1.182g/cm³ (Cal.)
• Boiling point: 579.874°C at 760 mmHg (Cal.)
• Flash point: 318.538°C (Cal.)