(1R,5E,7E,17β)-1-Hydroxy-17-[(2R)-6-Hydroxy-6-Methyl-2-Heptanyl]-9,10-Secoestra-5,7-Dien-4-One

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Properties Simple | Detailed

Formula C26H42O3
IUPAC Name (2e,4r)-2-[(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-hydroxy-cyclohexanone
Molecular Mass 402.610 g·mol−1
Heat of Formation -767.9 ± 16.7 kJ·mol−1
Dipole Moment 6.21 ± 1.08 D
Volume 539.98 Å 3
Surface Area 452.52 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.28 ± eV
Point Group Symmetry C1
Synonyms
  • (2e,4r)-2-[(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-hydroxy-cyclohexan-1-one
  • (2e,4r)-2-[(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-hydroxy-1-cyclohexanone
  • (2e,4r)-2-[(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-hydroxy-cyclohexan-1-one
  • (2e,4r)-2-[(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-hydroxycyclohexan-1-one
  • 10-keto-25-hydroxyvitamin d3
  • 10-khvd
  • 19-nor-9,10-secocholesta-5,7-dien-4-one, 1,25-dihydroxy-, (1alpha,5z,7e)-
  • 25-hydroxy-10-oxocholecalciferol
  • 25-hydroxycholecalciferol-10-one
CAS Number(s)
  • 86852-07-5
InChIKey WGGXZJFAPUZXLC-NGPZEFBZSA-N
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