Methyl 3alpha-[(Ethoxycarbonyl)Oxy]-12alpha-Hydroxy-5beta-Cholan-24-Oate
[CAS# 70779-09-8]

Identification

• Name: Methyl 3alpha-[(Ethoxycarbonyl)Oxy]-12alpha-Hydroxy-5beta-Cholan-24-Oate
• Synonyms: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-Ethoxycarbonyloxy-12-Hydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid Methyl Ester; (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-Carbethoxyoxy-12-Hydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid Methyl Ester; 5Beta-Cholan-24-Oic Acid, 3Alpha-((Ethoxycarbonyl)Oxy)-12Alpha-Hydroxy-, Methyl Ester
• Molecular Formula: C₂₈H₄₆O₆
• Molecular Weight: 478.67
• CAS Registry Number: 70779-09-8
• EINECS: 274-885-9
• SMILES: [C@H]1(CC[C@]3([C@@H](C1)CC[C@H]4[C@@H]2CC[C@H]([C@@H](CCC(=O)OC)C)[C@@]2(C)[C@H](C[C@H]34)O)C)OC(=O)OCC
• InChI: 1S/C28H46O6/c1-6-33-26(31)34-19-13-14-27(3)18(15-19)8-9-20-22-11-10-21(17(2)7-12-25(30)32-5)28(22,4)24(29)16-23(20)27/h17-24,29H,6-16H2,1-5H3/t17-,18-,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1
• InChIKey: YOFASZAQCBTMOW-YCHOJBIXSA-N

Properties

• Density: 1.122g/cm³ (Cal.)
• Boiling point: 565.633°C at 760 mmHg (Cal.)
• Flash point: 176.286°C (Cal.)