(1S,3Z)-3-[(2Z)-2-{(1R,3As,7As)-1-[(2R)-6-Hydroxy-6-Methyl-2-Heptanyl]-7A-Methyloctahydro-5H-Inden-5-Ylidene}Ethylidene]-4-Methylenecyclohexyl Hydrogen Sulfate

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Properties Simple | Detailed

Formula C27H44O5S
IUPAC Name [(1s,3z)-3-[(2z)-2-[(1r,3as,7as)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-ylidene]ethylidene]-4-methylene-cyclohexyl] sulfate
Molecular Mass 480.700 g·mol−1
Heat of Formation -76.8 ± 16.7 kJ·mol−1
Dipole Moment 6.04 ± 1.08 D
Volume 614.17 Å 3
Surface Area 499.48 Å 2
Point Group Symmetry C1
Synonyms
  • 25-hydroxycholecalciferol 3-sulfate
  • 25-hydroxyvitamin d3 3-sulfate ester
  • 9,10-secocholesta-5,7,10(19)-triene-3,25-diol, 3-(hydrogen sulfate), (3beta,5z,7e)-
  • [(1s,3z)-3-[(2z)-2-[(1r,3as,7as)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-ylidene]ethylidene]-4-methylene-cyclohexyl] hydrogen sulfate
  • [(1s,3z)-3-[(2z)-2-[(1r,3as,7as)-1-[(1r)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-ylidene]ethylidene]-4-methylenecyclohexyl] hydrogen sulfate
  • [(1s,3z)-3-[(2z)-2-[(1r,3as,7as)-1-[(2r)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-ylidene]ethylidene]-4-methylidene-cyclohexyl] hydrogen sulfate
  • [(1s,3z)-3-[(2z)-2-[(1r,3as,7as)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1h-inden-5-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate
  • calcifediol-3-sulfate
CAS Number(s)
  • 99447-30-0
InChIKey UDUUTSLXXOJCED-QERGGUDLSA-N
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