(1S,3R,5Z,7Z,22E)-9,10-Secoergosta-5,7,10,22-Tetraene-1,3,24,25-Tetrol

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Formula C28H42O4
IUPAC Name (z,5z)-5-[(1r,3as,7ar)-1-[(e,1r,4r)-4,5-dihydroxy-1,4,5-trimethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]-2-methylene-3-[[(2r)-oxiran-2-yl]methyl]pent-3-enal
Molecular Mass 442.631 g·mol−1
Heat of Formation -856.5 ± 16.7 kJ·mol−1
Dipole Moment 3.77 ± 1.08 D
Volume 596.47 Å 3
Surface Area 459.43 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy 3.23 ± eV
Point Group Symmetry C1
Synonyms
  • (1alpha,3beta,5z,7e,22e)-9,10-secoergosta-5,7,10(19),22-tetraene-1,3,24,25-tetrol
  • (1r,3s,5z)-5-[(2z)-2-[(1r,3as,7ar)-1-[(e,1r,4r)-4,5-dihydroxy-1,4,5-trimethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2z)-2-[(1r,3as,7ar)-1-[(e,1r,4r)-4,5-dihydroxy-1,4,5-trimethylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2z)-2-[(1r,3as,7ar)-1-[(e,2r,5r)-5,6-dihydroxy-5,6-dimethyl-hept-3-en-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-[(2z)-2-[(1r,3as,7ar)-1-[(e,2r,5r)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • 1,24,25-trihydroxyergocalciferol
  • 1,24,25-trihydroxyvitamin d2
  • 9,10-secoergosta-5,7,10(19),22-tetraene-1,3,24,25-tetrol, (1alpha,3beta,5z,7e,22e)-
CAS Number(s)
  • 100496-04-6
InChIKey KRGCLKZOZQUAFK-USJATTOVSA-N
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