3,12-Dioxo-5-beta-Cholan-24-Oic Acid
[CAS# 2958-05-6]

Identification

• Name: 3,12-Dioxo-5-beta-Cholan-24-Oic Acid
• Synonyms: (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3,12-Diketo-10,13-Dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid; 5Beta-Cholan-24-Oic Acid, 3,12-Dioxo- (8Ci); 3,12-Diketo-5Beta-Cholanic Acid
• Molecular Formula: C₂₄H₃₆O₄
• Molecular Weight: 388.55
• CAS Registry Number: 2958-05-6
• EINECS: 220-982-6
• SMILES: [C@]34([C@H]([C@H]2[C@@H]([C@@]1([C@@H](CC(=O)CC1)CC2)C)CC3=O)CC[C@@H]4[C@@H](CCC(=O)O)C)C
• InChI: 1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-20H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,23+,24-/m1/s1
• InChIKey: XNTYYYINMGRBQW-ZEZONBOOSA-N

Properties

• Density: 1.12g/cm³ (Cal.)
• Boiling point: 544.668°C at 760 mmHg (Cal.)
• Flash point: 297.27°C (Cal.)

References

• (1): E. M. Kikolski, M. Davison, R. A. Lalancette and H. W. Thompson. (+)-3,12-Dioxo-5[beta]-cholanic acid: hydrogen bonding in a diketo bile-acid derivative, Acta Cryst. (2006). E62, o2641-o2643