(1R,3S,5E)-5-[(2E)-2-{(1R,3As,7As)-1-[(2R)-6-Ethyl-6-Hydroxy-2-Octanyl]-7A-Methyloctahydro-5H-Inden-5-Ylidene}Ethylidene]-4-Methylene-1,3-Cyclohexanediol

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Properties Simple | Detailed

Formula C29H46O3
IUPAC Name (e,5e)-5-[(1r,3as,7as)-1-[(1r)-5-ethyl-5-hydroxy-1-methyl-heptyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-ylidene]-2-methylene-3-[[(2r)-oxiran-2-yl]methyl]pent-3-enal
Molecular Mass 442.674 g·mol−1
Heat of Formation -776.2 ± 16.7 kJ·mol−1
Dipole Moment 3.61 ± 1.08 D
Volume 604.24 Å 3
Surface Area 502.6 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy -0.23 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7as)-1-[(1r)-5-ethyl-5-hydroxy-1-methyl-heptyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7as)-1-[(1r)-5-ethyl-5-hydroxy-1-methylheptyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7as)-1-[(2r)-6-ethyl-6-hydroxy-octan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7as)-1-[(2r)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • 1,25-dihydroxy-26,27-dimethylcholecalciferol
  • 1,25-dihydroxy-26,27-dimethylvitamin d3
  • 26,27-dimethylcalcitriol
  • 26,27-dinor-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, 25,25-diethyl-, (1alpha,3beta,5z,7e)-
CAS Number(s)
  • 97473-92-2
InChIKey ZLKMSKKHWMDUMM-LVQYYSSUSA-N
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