(3S,5Z,7E,11α)-9,10-Secocholesta-5,7,10-Triene-3,11-Diol

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Properties Simple | Detailed

Formula C27H44O2
IUPAC Name (3r,3ar,5s,7e,7as)-3-[(1r)-1,5-dimethylhexyl]-7-[(2z)-2-[(5s)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1h-inden-5-ol
Molecular Mass 400.637 g·mol−1
Heat of Formation -563.4 ± 16.7 kJ·mol−1
Dipole Moment 1.68 ± 1.08 D
Volume 556.4 Å 3
Surface Area 455.06 Å 2
HOMO Energy -8.62 ± 0.55 eV
LUMO Energy 0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,3ar,5s,7e,7as)-3-[(1r)-1,5-dimethylhexyl]-7-[(2z)-2-[(5s)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1h-inden-5-ol
  • (3r,3ar,5s,7e,7as)-3-[(1r)-1,5-dimethylhexyl]-7-[(2z)-2-[(5s)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1h-inden-5-ol
  • (3r,3ar,5s,7e,7as)-7-[(2z)-2-[(5s)-5-hydroxy-2-methylidene-cyclohexylidene]ethylidene]-3a-methyl-3-[(2r)-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1h-inden-5-ol
  • (3r,3ar,5s,7e,7as)-7-[(2z)-2-[(5s)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-3-[(2r)-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1h-inden-5-ol
InChIKey KDPWFHILYNISTF-PJRLEMJLSA-N
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