1-α,24R,25-Trihydroxyvitamin D2

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Properties Simple | Detailed

Formula C28H44O4
IUPAC Name (1r,3s,5z)-5-[(2e)-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
Molecular Mass 444.647 g·mol−1
Heat of Formation -845.3 ± 16.7 kJ·mol−1
Dipole Moment 3.62 ± 1.08 D
Volume 595.54 Å 3
Surface Area 469.22 Å 2
HOMO Energy -8.54 ± 0.55 eV
LUMO Energy 0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-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-[(2e)-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-[(2e)-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-[(2e)-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
  • (24r)-1alpha,24,25-trihydroxyvitamin d2 / (24r)-1alpha,24,25-trihydroxyergocalciferol
  • (5z,7e,22e)-(1s,3r,24r)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24,25-tetrol
  • lmst03010051
InChIKey KRGCLKZOZQUAFK-ABEKVIRTSA-N
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