3alpha,7beta-Dihydroxy-7alpha-methyl-5beta-cholanoic acid
[CAS# 91414-09-4]

Identification

• Name: 3alpha,7beta-Dihydroxy-7alpha-methyl-5beta-cholanoic acid
• Synonyms: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-7,10,13-Trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Valeric Acid; 3,7-Dmc; 3,7-Dihydroxy-7-Methylcholanoic Acid
• Molecular Formula: C₂₅H₄₂O₄
• Molecular Weight: 406.60
• CAS Registry Number: 91414-09-4
• SMILES: [C@H]1(CC[C@]3([C@@H](C1)C[C@@]([C@H]4[C@@H]2CC[C@H]([C@@H](CCC(=O)O)C)[C@@]2(C)CC[C@H]34)(C)O)C)O
• InChI: 1S/C25H42O4/c1-15(5-8-21(27)28)18-6-7-19-22-20(10-12-24(18,19)3)23(2)11-9-17(26)13-16(23)14-25(22,4)29/h15-20,22,26,29H,5-14H2,1-4H3,(H,27,28)/t15-,16+,17-,18-,19+,20+,22+,23+,24-,25-/m1/s1
• InChIKey: AWOYSFVQDVPMBW-RSXMVHONSA-N

Properties

• Density: 1.11g/cm³ (Cal.)
• Boiling point: 548.23°C at 760 mmHg (Cal.)
• Flash point: 299.422°C (Cal.)