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

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Properties Simple | Detailed

Formula C29H46O3
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r)-5-ethyl-5-hydroxy-1-methyl-hept-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 442.674 g·mol−1
Heat of Formation -692.1 ± 16.7 kJ·mol−1
Dipole Moment 4.98 ± 1.08 D
Volume 602.38 Å 3
Surface Area 477.57 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy 3.00 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r)-5-ethyl-5-hydroxy-1-methyl-hept-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,1r)-5-ethyl-5-hydroxy-1-methylhept-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,2r)-6-ethyl-6-hydroxy-oct-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(e,2r)-6-ethyl-6-hydroxyoct-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (22e)-1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydrovitamin d3 / (22e)-1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydrocholecalciferol
  • (5z,7e,22e)-(1s,3r)-26,27-dimethyl-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol
  • lmst03020406
InChIKey WHWKLKACDYYBGB-UFUMXLEGSA-N
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