4-Cholenic Acid-3-One
[CAS# 1452-29-5]

Identification

• Name: 4-Cholenic Acid-3-One
• Synonyms: (4R)-4-[(8S,9S,10R,13R,14S,17S)-3-Keto-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Valeric Acid; Chol-4-En-24-Oic Acid, 3-Oxo-
• Molecular Formula: C₂₄H₃₆O₃
• Molecular Weight: 372.55
• CAS Registry Number: 1452-29-5
• SMILES: [C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)CC[C@@]3([C@@H](CC4)[C@@H](CCC(=O)O)C)C
• InChI: 1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,26,27)/t15-,18+,19+,20+,21+,23+,24-/m1/s1
• InChIKey: WCFIGQHNBJXROP-MYDAXSSOSA-N

Properties

• Density: 1.111g/cm³ (Cal.)
• Boiling point: 526.68°C at 760 mmHg (Cal.)
• Flash point: 286.403°C (Cal.)