Methyl Chenodeoxycholate
[CAS# 3057-04-3]

Identification

• Name: Methyl Chenodeoxycholate
• Synonyms: (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-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-[(5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-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; Cholan-24-Oic Acid, 3,7-Dihydroxy-, Methyl Ester, (3Alpha,5Beta,7Alpha)-
• Molecular Formula: C₂₅H₄₂O₄
• Molecular Weight: 406.60
• CAS Registry Number: 3057-04-3
• SMILES: [C@H]1(O)[C@@H]3[C@@H]([C@@]2([C@H](C1)CC(CC2)O)C)CC[C@]4([C@H]3CC[C@@H]4[C@@H](CCC(=O)OC)C)C
• InChI: 1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17?,18-,19+,20+,21-,23+,24+,25-/m1/s1
• InChIKey: GRQROVWZGGDYSW-DPOIOJAGSA-N

Properties

• Density: 1.089g/cm³ (Cal.)
• Boiling point: 507.571°C at 760 mmHg (Cal.)
• Flash point: 162.13°C (Cal.)