3,6-Diketocholanic Acid
[CAS# 6868-73-1]

Identification

• Name: 3,6-Diketocholanic Acid
• Synonyms: (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3,6-Diketo-10,13-Dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid; Cholan-24-Oic Acid, 3,6-Dioxo-, (5Beta)-; 3,6-Dioxo-5Beta-Cholan-24-Oic Acid
• Molecular Formula: C₂₄H₃₆O₄
• Molecular Weight: 388.55
• CAS Registry Number: 6868-73-1
• SMILES: [C@]34([C@@H]2[C@H]([C@H]1[C@@]([C@H](CC1)[C@@H](CCC(=O)O)C)(CC2)C)CC([C@@H]3CC(=O)CC4)=O)C
• InChI: 1S/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20+,23-,24-/m1/s1
• InChIKey: AWINBLVINXVKTE-FSILYXOFSA-N

Properties

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