(3β)-17-Hydroxy-20-Oxopregn-5-En-3-Yl Hydrogen Sulfate

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Properties Simple | Detailed

Formula C21H32O6S
IUPAC Name [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Mass 412.540 g·mol−1
Heat of Formation -1226.7 ± 16.7 kJ·mol−1
Dipole Moment 3.52 ± 1.08 D
Volume 479.84 Å 3
Surface Area 380.21 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy -0.12 ± eV
Point Group Symmetry C1
Synonyms
  • 17-hydroxypregnenolone 3-sulfate
  • 17alpha-hydroxypregnenolone 3-sulfate
  • 17oh-psulf
  • [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • [(3s,8r,9s,10r,13s,14s,17r)-17-ethanoyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • cmc_13418
  • pregn-5-en-20-one, 17-hydroxy-3-(sulfooxy)-, (3beta)-
  • pregn-5-en-20-one, 17-hydroxy-3-(sulfooxy)-, (3beta)- (9ci)
  • pregn-5-en-20-one, 3beta,17-dihydroxy-, 3-(hydrogen sulfate) (7ci,8ci)
CAS Number(s)
  • 2477-77-2
InChIKey OMOKWYAQVYBHMG-TVWVXWENSA-N
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