3,7,12-Trihydroxycoprostane
[CAS# 547-96-6]

Identification

• Name: 3,7,12-Trihydroxycoprostane
• Synonyms: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthrene-3,7,12-Triol; Chebi:16496; 3Alpha,7Alpha,12Alpha-Trihydroxy-5Beta-Cholestane
• Molecular Formula: C₂₇H₄₈O₃
• Molecular Weight: 420.67
• CAS Registry Number: 547-96-6
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)[C@@H](CCCC(C)C)C)([C@@H](O)C[C@@H]2[C@@]4([C@H](C[C@H]3O)C[C@H](O)CC4)C)C
• InChI: 1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: RIVQQZVHIVNQFH-XJZYBRFWSA-N

Properties

• Density: 1.051g/cm³ (Cal.)
• Boiling point: 535.466°C at 760 mmHg (Cal.)
• Flash point: 222.78°C (Cal.)