(3S,5E,7E)-9,10-Secocholesta-5,7,10-Triene-3,25-Diol

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Properties Simple | Detailed

Formula C27H44O2
IUPAC Name (1s,3e)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
Molecular Mass 400.637 g·mol−1
Heat of Formation -573.5 ± 16.7 kJ·mol−1
Dipole Moment 3.41 ± 1.08 D
Volume 558.58 Å 3
Surface Area 455.51 Å 2
HOMO Energy -8.43 ± 0.55 eV
LUMO Energy -0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (1s)-3-[2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol
  • (1s)-3-[2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
  • (1s)-3-[2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
  • (1s)-3-[2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
  • (1s,3e)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol
  • (1s,3e)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
  • (1s,3e)-3-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
  • (1s,3e)-3-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
  • bio1_000100
  • bio1_000589
  • bio1_001078
  • bio2_000131
  • bio2_000611
  • cbiol_001814
InChIKey JWUBBDSIWDLEOM-WIFPIRAHSA-N
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