Cholestane-3,6-Dione
[CAS# 13492-22-3]

Identification

• Name: Cholestane-3,6-Dione
• Synonyms: (8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6-Dione; (8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6-Quinone; 5Alpha-Cholestane-3,6-Dione
• Molecular Formula: C₂₇H₄₄O₂
• Molecular Weight: 400.64
• CAS Registry Number: 13492-22-3
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)[C@@H](CCCC(C)C)C)(CC[C@@H]2[C@@]4(C(C(=O)C3)CC(=O)CC4)C)C
• InChI: 1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-18,20-24H,6-16H2,1-5H3/t18-,20+,21-,22+,23+,24?,26-,27-/m1/s1
• InChIKey: LNGLEOIUQBVRRY-JYQHCDCXSA-N

Properties

• Density: 0.996g/cm³ (Cal.)
• Boiling point: 499.167°C at 760 mmHg (Cal.)
• Flash point: 184.639°C (Cal.)