(3R,5Z,7E)-9,10-Secocholesta-5,7,10-Trien-3-Yl Hydrogen Sulfate

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Properties Simple | Detailed

Formula C27H44O4S
IUPAC Name [(1r,3z)-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]-4-methylene-cyclohexyl] hydrogen sulfate
Molecular Mass 464.701 g·mol−1
Heat of Formation -893.2 ± 16.7 kJ·mol−1
Dipole Moment 4.96 ± 1.08 D
Volume 599.45 Å 3
Surface Area 483.15 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy 2.97 ± eV
Point Group Symmetry C1
Synonyms
  • 9,10-secocholesta-5,7,10(19)-trien-3-ol, hydrogen sulfate, (3beta,5z,7e)-
  • [(1r,3z)-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]-4-methylene-cyclohexyl] hydrogen sulfate
  • [(1r,3z)-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]-4-methylenecyclohexyl] hydrogen sulfate
  • [(1r,3z)-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]-4-methylidene-cyclohexyl] hydrogen sulfate
  • [(1r,3z)-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]-4-methylidenecyclohexyl] hydrogen sulfate
  • cholecalciferol sulfate
  • vitamin d3 sulfate
  • vitamin d3 sulfoconjugate
CAS Number(s)
  • 10529-43-8
InChIKey CAVKNZYPPDUUIT-YHJXBONMSA-N
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