Methyl 3alpha-[(Ethoxycarbonyl)Oxy]-12alpha-Hydroxy-7-Oxo-5beta-Cholan-24-Oate
[CAS# 21059-40-5]

Identification

• Name: Methyl 3alpha-[(Ethoxycarbonyl)Oxy]-12alpha-Hydroxy-7-Oxo-5beta-Cholan-24-Oate
• Synonyms: 4-(3-Ethoxycarbonyloxy-12-Hydroxy-10,13-Dimethyl-7-Oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl)Pentanoic Acid Methyl Ester; 4-(3-Carbethoxyoxy-12-Hydroxy-7-Keto-10,13-Dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl)Valeric Acid Methyl Ester; Methyl 3Alpha-((Ethoxycarbonyl)Oxy)-12Alpha-Hydroxy-7-Oxo-5Beta-Cholan-24-Oate
• Molecular Formula: C₂₈H₄₄O₇
• Molecular Weight: 492.65
• CAS Registry Number: 21059-40-5
• EINECS: 244-183-7
• SMILES: C(OC(=O)OC4CC3C(C1C(C2C(C(C1)O)(C(CC2)C(CCC(OC)=O)C)C)C(C3)=O)(CC4)C)C
• InChI: 1S/C28H44O7/c1-6-34-26(32)35-18-11-12-27(3)17(13-18)14-22(29)25-20-9-8-19(16(2)7-10-24(31)33-5)28(20,4)23(30)15-21(25)27/h16-21,23,25,30H,6-15H2,1-5H3
• InChIKey: JSTLLHLKEQTGOF-UHFFFAOYSA-N

Properties

• Density: 1.164g/cm³ (Cal.)
• Boiling point: 595.934°C at 760 mmHg (Cal.)
• Flash point: 188.039°C (Cal.)