3-Benzoylcholic acid
[CAS# 118121-37-2]

Identification

• Name: 3-Benzoylcholic acid
• Synonyms: (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-10,13-Dimethyl-3-(Oxo-Phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid; (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(Benzoyloxy)-7,12-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; (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-10,13-Dimethyl-3-Phenylcarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid
• Molecular Formula: C₃₁H₄₄O₆
• Molecular Weight: 512.69
• CAS Registry Number: 118121-37-2
• SMILES: [C@H]1(CC[C@]3([C@@H](C1)C[C@H]([C@H]4[C@@H]2CC[C@H]([C@@H](CCC(=O)O)C)[C@@]2(C)[C@H](C[C@H]34)O)O)C)OC(C5=CC=CC=C5)=O
• InChI: 1S/C31H44O6/c1-18(9-12-27(34)35)22-10-11-23-28-24(17-26(33)31(22,23)3)30(2)14-13-21(15-20(30)16-25(28)32)37-29(36)19-7-5-4-6-8-19/h4-8,18,20-26,28,32-33H,9-17H2,1-3H3,(H,34,35)/t18-,20+,21-,22-,23+,24+,25-,26+,28+,30+,31-/m1/s1
• InChIKey: ZCCKQNFUBAJTGM-MBBAGFOSSA-N

Properties

• Density: 1.221g/cm³ (Cal.)
• Boiling point: 656.97°C at 760 mmHg (Cal.)
• Flash point: 208.573°C (Cal.)