(1alpha,3beta,6Z)-9,10-Secocholesta-5(10),6,8-triene-1,3-diol
[CAS# 41461-13-6]

Identification

• Name: (1alpha,3beta,6Z)-9,10-Secocholesta-5(10),6,8-triene-1,3-diol
• Synonyms: (1S,3R)-5-[(Z)-2-[(1R,3Ar,7Ar)-1-[(1R)-1,5-Dimethylhexyl]-7A-Methyl-1,2,3,3A,6,7-Hexahydroinden-4-Yl]Vinyl]-4-Methyl-Cyclohex-4-Ene-1,3-Diol; (1S,3R)-5-[(Z)-2-[(1R,3Ar,7Ar)-1-[(1R)-1,5-Dimethylhexyl]-7A-Methyl-1,2,3,3A,6,7-Hexahydroinden-4-Yl]Vinyl]-4-Methylcyclohex-4-Ene-1,3-Diol; (1S,3R)-5-[(Z)-2-[(1R,3Ar,7Ar)-7A-Methyl-1-[(2R)-6-Methylheptan-2-Yl]-1,2,3,3A,6,7-Hexahydroinden-4-Yl]Ethenyl]-4-Methyl-Cyclohex-4-Ene-1,3-Diol
• Molecular Formula: C₂₇H₄₄O₂
• Molecular Weight: 400.64
• CAS Registry Number: 41461-13-6
• SMILES: [C@]13([C@H](C(=CCC1)\C=C/C2=C([C@H](O)C[C@@H](O)C2)C)CC[C@@H]3[C@@H](CCCC(C)C)C)C
• InChI: 1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h10-12,18-19,23-26,28-29H,6-9,13-17H2,1-5H3/b12-11-/t19-,23+,24-,25+,26-,27-/m1/s1
• InChIKey: IGGKEILCLJZLKQ-XNUWECMXSA-N

Properties

• Density: 1.068g/cm³ (Cal.)
• Boiling point: 531.053°C at 760 mmHg (Cal.)
• Flash point: 222.371°C (Cal.)