5-beta-Cholanic Acid-3,7,12-Trione Methyl Ester
[CAS# 7727-82-4]

Identification

• Name: 5-beta-Cholanic Acid-3,7,12-Trione Methyl Ester
• Synonyms: 4-(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 Methyl Ester; 4-(3,7,12-Triketo-10,13-Dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl)Valeric Acid Methyl Ester; Methyl 3,7,12-Trioxocholan-24-Oate
• Molecular Formula: C₂₅H₃₆O₅
• Molecular Weight: 416.56
• CAS Registry Number: 7727-82-4
• SMILES: C(C(C4C3(C(C2C(C1(C(CC(=O)CC1)CC2=O)C)CC3=O)CC4)C)C)CC(OC)=O
• InChI: 1S/C25H36O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-15,17-19,23H,5-13H2,1-4H3
• InChIKey: ZNRVRJLOYAQJBW-UHFFFAOYSA-N

Properties

• Density: 1.13g/cm³ (Cal.)
• Boiling point: 536.906°C at 760 mmHg (Cal.)
• Flash point: 229.819°C (Cal.)