(3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-Tetraen-3-Yl Hydrogen Sulfate

Molecule SVG Image

Properties Simple | Detailed

Formula C28H44O4S
IUPAC Name [(1r,3z)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(e,1r,4r)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexyl] hydrogen sulfate
Molecular Mass 476.712 g·mol−1
Heat of Formation -822.2 ± 16.7 kJ·mol−1
Dipole Moment 4.53 ± 1.08 D
Volume 621.05 Å 3
Surface Area 499.04 Å 2
HOMO Energy -8.63 ± 0.55 eV
LUMO Energy 2.86 ± eV
Point Group Symmetry C1
Synonyms
  • 9,10-secoergosta-5,7,10(19),22-tetraen-3-ol, hydrogen sulfate, (3beta,5z,7e,22e)-
  • [(1r,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-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)-1-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate
  • [(1r,3z)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(e,1r,4r)-1,4,5-trimethylhex-2-enyl]-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)-7a-methyl-1-[(e,1r,4r)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexyl] hydrogen sulfate
  • ergocalciferol hydrogen sulfate
  • vitamin d2 3beta sulfate
  • vitamin d2 sulfate
CAS Number(s)
  • 1784-46-9
  • 3308-52-9
  • 6609-90-1
InChIKey JCNSXPADDANKHU-PNXBIAHGSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C S O