(1R,3S,5Z,7E)-24,24-Difluoro-9,10-Secocholesta-5,7,10-Triene-1,3,25-Triol

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Formula C27H40F2O3
IUPAC Name (3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-4,4-difluoro-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-5-oxo-hexanal
Molecular Mass 450.602 g·mol−1
Heat of Formation -1165.9 ± 16.7 kJ·mol−1
Dipole Moment 5.89 ± 1.08 D
Volume 585.25 Å 3
Surface Area 467.31 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy -0.30 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-4,4-difluoro-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,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-4,4-difluoro-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,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-5,5-difluoro-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,3r,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-5,5-difluoro-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
  • 24,24-difluoro-1,25-dihydroxyvitamin d3
  • 24,24-difluoro-1alpha,25-dihydroxyvitamin d3
CAS Number(s)
  • 72696-49-2
InChIKey PQKFUDVFSOEHDQ-KBBGFLFPSA-N
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