(1S,2S,3R,5Z,7E)-2-Propyl-9,10-Secocholesta-5,7,10-Triene-1,3,25-Triol

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Formula C30H50O3
IUPAC Name (1r,2s,3s,5z)-5-[(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-2-propyl-cyclohexane-1,3-diol
Molecular Mass 458.716 g·mol−1
Heat of Formation -808.8 ± 16.7 kJ·mol−1
Dipole Moment 4.55 ± 1.08 D
Volume 636.39 Å 3
Surface Area 513.33 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy 0.07 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2s,3s,5z)-5-[(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-2-propyl-cyclohexane-1,3-diol
  • (1r,2s,3s,5z)-5-[(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-2-propylcyclohexane-1,3-diol
  • (1r,2s,3s,5z)-5-[(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-2-propyl-cyclohexane-1,3-diol
  • (1r,2s,3s,5z)-5-[(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-methylidene-2-propylcyclohexane-1,3-diol
  • 2alpha-propyl-1alpha,25-dihydroxyvitamin d3
  • 9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol,2-propyl-,(1a,2a,3b,5z,7e)
InChIKey GMZWKFJQHMQHAO-FMIFKYABSA-N
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