(3β)-Cholesta-5,7-Dien-3-Yl Hydrogen Sulfate

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Formula C27H44O4S
IUPAC Name [(3s,9s,10r,13r,14r,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Mass 464.701 g·mol−1
Heat of Formation -17.7 ± 16.7 kJ·mol−1
Dipole Moment 71.07 ± 1.08 D
Volume 580.23 Å 3
Surface Area 456.94 Å 2
HOMO Energy -7.25 ± 0.55 eV
LUMO Energy -5.14 ± eV
Point Group Symmetry C1
Synonyms
  • 7-dehydrocholesterol-3-sulfate ester
  • 7-dh-3-se
  • [(3s,9s,10r,13r,14r,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • [(3s,9s,10r,13r,14r,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • cholesta-5,7-dien-3-ol, hydrogen sulfate, (3beta)-
CAS Number(s)
  • 10529-44-9
InChIKey NKPUIOFQRISSOL-DDPQNLDTSA-N
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