(1S,3R,5E,7E)-9,10-Secocholesta-5,7,10-Triene-1,3-Diol

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Properties Simple | Detailed

Formula C27H44O2
IUPAC Name (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 400.637 g·mol−1
Heat of Formation -552.1 ± 16.7 kJ·mol−1
Dipole Moment 1.73 ± 1.08 D
Volume 556.5 Å 3
Surface Area 453.05 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -0.03 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (5e)-1alpha-hydroxyvitamin d_3 / (5e)-1alpha-hydroxycholecalciferol
  • (5e,7e)-(1s,3r)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
  • lmst03020233
InChIKey OFHCOWSQAMBJIW-AOSUDXALSA-N
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