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

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Formula C27H44O3
IUPAC Name (1s,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-cyclohexane-1,3-diol
Molecular Mass 416.636 g·mol−1
Heat of Formation -740.6 ± 16.7 kJ·mol−1
Dipole Moment 4.89 ± 1.08 D
Volume 573.17 Å 3
Surface Area 463.66 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 3.17 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,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-cyclohexane-1,3-diol
  • (1s,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-methylenecyclohexane-1,3-diol
  • (1s,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-cyclohexane-1,3-diol
  • (1s,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-methylidenecyclohexane-1,3-diol
  • (5z,7e)-(1s,3s)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
  • 1alpha,25-dihydroxy-3-epivitamin d_3 / 1alpha,25-dihydroxy-3-epicholecalciferol
  • lmst03020259
InChIKey GMRQFYUYWCNGIN-GNVXBELXSA-N
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