3,7,12-Trihydroxy-7-Methylcholanoic Acid
[CAS# 102362-49-2]

Identification

• Name: 3,7,12-Trihydroxy-7-Methylcholanoic Acid
• Synonyms: (4R)-4-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-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; 3,7,12-Trihydroxy-7-Methylcholanoic Acid; 7-Methylcholic Acid
• Molecular Formula: C₂₅H₄₂O₅
• Molecular Weight: 422.60
• CAS Registry Number: 102362-49-2
• SMILES: [C@@]14([C@@H](CC[C@@H]1[C@@H](CCC(O)=O)C)[C@@H]3[C@@](C[C@@H]2C[C@@H](CC[C@@]2(C3C[C@@H]4O)C)O)(O)C)C
• InChI: 1S/C25H42O5/c1-14(5-8-21(28)29)17-6-7-18-22-19(12-20(27)25(17,18)4)23(2)10-9-16(26)11-15(23)13-24(22,3)30/h14-20,22,26-27,30H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16-,17-,18+,19?,20+,22+,23+,24-,25-/m1/s1
• InChIKey: YSLVYCWXAPPBIQ-HQQQGJIFSA-N

Properties

• Density: 1.163g/cm³ (Cal.)
• Boiling point: 583.605°C at 760 mmHg (Cal.)
• Flash point: 320.792°C (Cal.)