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

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Properties Simple | Detailed

Formula C27H43FO2
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-fluoro-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 418.628 g·mol−1
Heat of Formation -770.1 ± 16.7 kJ·mol−1
Dipole Moment 1.33 ± 1.08 D
Volume 566.26 Å 3
Surface Area 452.69 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy 3.01 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-fluoro-1,5-dimethyl-hexyl]-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-[(1r)-5-fluoro-1,5-dimethylhexyl]-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-[(2r)-6-fluoro-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
  • (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-6-fluoro-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,3r)-25-fluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
  • 25-fluoro-1alpha-hydroxyvitamin d3 / 25-fluoro-1alpha-hydroxycholecalciferol
  • lmst03020207
InChIKey WVUJXBIZSSBSQK-NKMMMXOESA-N
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