(1S,3R,5E,7E,10R)-9,10-Secocholesta-5,7-Diene-1,3,25-Triol

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Properties Simple | Detailed

Formula C27H46O3
IUPAC Name (1r,3s,4r,5e)-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-methyl-cyclohexane-1,3-diol
Molecular Mass 418.652 g·mol−1
Heat of Formation -832.6 ± 16.7 kJ·mol−1
Dipole Moment 3.02 ± 1.08 D
Volume 571.98 Å 3
Surface Area 464.63 Å 2
HOMO Energy -8.40 ± 0.55 eV
LUMO Energy 0.47 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,4r,5e)-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-methyl-cyclohexane-1,3-diol
  • (1r,3s,4r,5e)-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-methylcyclohexane-1,3-diol
  • (1r,3s,4r,5e)-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-methyl-cyclohexane-1,3-diol
  • (1r,3s,4r,5e)-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-methylcyclohexane-1,3-diol
  • 1,25-dihydroxydihydrotachysterol(3)
  • 1alpha,25-(oh)2dht(3)
  • 1beta,25-(oh)2dht(3)
  • 9,10-secocholesta-5,7-diene-1,3,25-triol, (1alpha,3beta,5e,7e,10alpha)-
  • t3-ha
  • t3-hb
CAS Number(s)
  • 65878-49-1
InChIKey RLYGWXCTVMOKAI-FUCSUXQYSA-N
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