3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid
[CAS# 863-39-8]

Identification

• Name: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid
• Synonyms: (3R,5R,7R,8R,9S,10R,12S,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-3,7,12-Trihydroxy-10,13-Dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthrene-5-Carboxylic Acid; 3Alpha,7Alpha,12Alpha-Trihydroxy-5Beta-Cholestanoic Acid; 3Alpha,7Alpha,12Alpha-Trihydroxycoprostanic Acid
• Molecular Formula: C₂₈H₄₈O₅
• Molecular Weight: 464.68
• CAS Registry Number: 863-39-8
• SMILES: [C@H]1(CC[C@]3([C@@](C1)(C[C@H]([C@H]4[C@@H]2CC[C@H]([C@@H](CCCC(C)C)C)[C@@]2(C)[C@H](C[C@H]34)O)O)C(=O)O)C)O
• InChI: 1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1
• InChIKey: JIFNDZCDNLFAKC-YAODFNMUSA-N

Properties

• Density: 1.141g/cm³ (Cal.)
• Boiling point: 603.451°C at 760 mmHg (Cal.)
• Flash point: 332.781°C (Cal.)