3-Hydroxy-7,12-Diketocholanoic Acid
[CAS# 517-33-9]

Identification

• Name: 3-Hydroxy-7,12-Diketocholanoic Acid
• Synonyms: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-7,12-Diketo-10,13-Dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid; Lmst04010192; 3Alpha-Hydroxy-7,12-Dioxo-5Beta-Cholan-24-Oic Acid
• Molecular Formula: C₂₄H₃₆O₅
• Molecular Weight: 404.55
• CAS Registry Number: 517-33-9
• SMILES: [C@@H]3(CC[C@H]4[C@@H]2C(C[C@@H]1C[C@@H](CC[C@@]1([C@H]2CC([C@]34C)=O)C)O)=O)[C@@H](CCC(=O)O)C
• InChI: 1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1
• InChIKey: MAFJMPFLJJCSTB-FQBQTYDJSA-N

Properties

• Density: 1.176g/cm³ (Cal.)
• Boiling point: 582.211°C at 760 mmHg (Cal.)
• Flash point: 319.95°C (Cal.)