Dehydrocholic acid

• Catalog Number: ACM81232
• Product Name: Dehydrocholic acid
• CAS: 81-23-2
• Category: Heterocyclic Organic Compound
• Synonyms: 5β-Cholanic acid-3,5,12-trione
• IUPAC Name: (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• Molecular Weight: 402.52
• Molecular Formula: C24H34O5
• InChI: InChI=1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
• InChI Key: OHXPGWPVLFPUSM-KLRNGDHRSA-N
• Melting Point: 238-240 °C
• Solubility: Soluble in hot ethanol (10 mg/mL), clear
• Appearance: Powder
• Complexity: 756
• EC Number: 201-335-7
• Exact Mass: 402.24062418
• Formal Charge: 0
• Heavy Atom Count: 29
• Hydrogen Bond Acceptor Count: 5
• Hydrogen Bond Donor Count: 1
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
• MDL Number: MFCD00066410
• Monoisotopic Mass: 402.24062418
• Rotatable Bond Count: 4
• Topological Polar Surface Area: 88.5 Ų
• XLogP3-AA: 2.6