(1R,3S,6Z,17β)-17-[(2R)-6-Hydroxy-6-Methyl-2-Heptanyl]-9,10-Secoestra-4,6,8-Triene-1,3-Diol

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Properties Simple | Detailed

Formula C26H42O3
IUPAC Name (1r,3s)-5-[(z)-2-[(1r,3ar,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]cyclohex-4-ene-1,3-diol
Molecular Mass 402.610 g·mol−1
Heat of Formation -734.6 ± 16.7 kJ·mol−1
Dipole Moment 2.81 ± 1.08 D
Volume 558.27 Å 3
Surface Area 422.76 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy 0.36 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s)-5-[(z)-2-[(1r,3ar,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]cyclohex-4-ene-1,3-diol
  • (1r,3s)-5-[(z)-2-[(1r,3ar,7ar)-1-[(1r)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]cyclohex-4-ene-1,3-diol
  • (1r,3s)-5-[(z)-2-[(1r,3ar,7ar)-1-[(2r)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
  • (1r,3s)-5-[(z)-2-[(1r,3ar,7ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
  • (6z)-(1s,3r)-19-nor-9,10-seco-5(10),6,8-cholestatriene-1,3,25-triol
  • 1alpha,25-dihydroxy-19-norprevitamin d3 / 1alpha,25-dihydroxy-19-norprecholecalciferol
  • lmst03020047
InChIKey PSOPCTKNOIODDD-GTBJOIOPSA-N
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