1α-Hydroxyvitamin D3 Diacetate

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Properties Simple | Detailed

Formula C31H48O4
IUPAC Name [(1r,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-acetoxy-4-methylene-cyclohexyl] acetate
Molecular Mass 484.710 g·mol−1
Heat of Formation -957.0 ± 16.7 kJ·mol−1
Dipole Moment 1.37 ± 1.08 D
Volume 653.09 Å 3
Surface Area 514.43 Å 2
HOMO Energy -8.45 ± 0.55 eV
LUMO Energy 3.21 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-acetoxy-4-methylene-cyclohexyl] acetate
  • [(1r,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidene-cyclohexyl] ethanoate
  • [(1r,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
  • acetic acid [(1r,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-acetoxy-4-methylene-cyclohexyl] ester
  • acetic acid [(1r,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-acetoxy-4-methylenecyclohexyl] ester
InChIKey JRQYVHHHASBIEU-NQTFQPGQSA-N
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