(1R,3R,7E,17β)-17-[(2S)-6-Hydroxy-6-Methyl-2-Heptanyl]-2-Methylene-9,10-Secoestra-5,7-Diene-1,3-Diol

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Properties Simple | Detailed

Formula C27H44O3
IUPAC Name (1r,3r)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1s)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-methylene-cyclohexane-1,3-diol
Molecular Mass 416.636 g·mol−1
Heat of Formation -738.8 ± 16.7 kJ·mol−1
Dipole Moment 2.92 ± 1.08 D
Volume 567.98 Å 3
Surface Area 447.65 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy 0.21 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3r)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1s)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-methylene-cyclohexane-1,3-diol
  • (1r,3r)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1s)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-methylenecyclohexane-1,3-diol
  • (1r,3r)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2s)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
  • (1r,3r)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2s)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
  • (7e)-(1r,3r,20s)-2-methylene-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol
  • 1alpha,25-dihydroxy-2-methylene-19-nor-20-epivitamin d3 / 1alpha,25-dihydroxy-2-methylene-19-nor-20-epicholecalciferol
  • 2-methylene-19-nor-(20s)-1alpha,25-dihydroxy-vitamin d3
  • 5-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-2-methylene-cyclohexane-1,3-diol
  • lmst03020557
  • vdz
InChIKey UHMPCVGLSKFXHR-NAQZCRMNSA-N
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