23-Methylursodeoxycholic Acid
[CAS# 113301-20-5]

Identification

• Name: 23-Methylursodeoxycholic Acid
• Synonyms: (4R)-4-[(3R,5S,7S,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]-2-Methyl-Pentanoic Acid; (4R)-4-[(3R,5S,7S,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]-2-Methyl-Valeric Acid; 23-Methyl-Udca
• Molecular Formula: C₂₅H₄₂O₄
• Molecular Weight: 406.60
• CAS Registry Number: 113301-20-5
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)[C@@H](CC(C(=O)O)C)C)(CC[C@@H]2[C@@]4([C@H](C[C@@H]3O)C[C@H](O)CC4)C)C
• InChI: 1S/C25H42O4/c1-14(11-15(2)23(28)29)18-5-6-19-22-20(8-10-25(18,19)4)24(3)9-7-17(26)12-16(24)13-21(22)27/h14-22,26-27H,5-13H2,1-4H3,(H,28,29)/t14-,15?,16+,17-,18-,19+,20+,21+,22+,24+,25-/m1/s1
• InChIKey: XMIXAXLPZCFFCG-BGXBKFFBSA-N

Properties

• Density: 1.115g/cm³ (Cal.)
• Boiling point: 553.122°C at 760 mmHg (Cal.)
• Flash point: 302.377°C (Cal.)