(3a,5b,7a,12a)-3,7,12-Trihydroxy-Cholestan-26-Oic Acid
[CAS# 547-98-8]

Identification

• Name: (3a,5b,7a,12a)-3,7,12-Trihydroxy-Cholestan-26-Oic Acid
• Synonyms: (6R)-2-Methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Enanthic Acid; Trihydroxycholestanoic Acid; Lmst04030001
• Molecular Formula: C₂₇H₄₆O₅
• Molecular Weight: 450.66
• CAS Registry Number: 547-98-8
• SMILES: [C@]24([C@H]([C@@H]1[C@@H](C[C@H]3[C@@]([C@H]1C[C@@H]2O)(CC[C@@H](O)C3)C)O)CC[C@@H]4[C@@H](CCCC(C(=O)O)C)C)C
• InChI: 1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
• InChIKey: CNWPIIOQKZNXBB-VCVMUKOKSA-N

Properties

• Density: 1.142g/cm³ (Cal.)
• Boiling point: 607.902°C at 760 mmHg (Cal.)
• Flash point: 335.47°C (Cal.)