(3β,5Alpha)-20-Oxopregnan-3-Yl Hydrogen Sulfate

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Formula C21H34O5S
IUPAC Name [(3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Mass 398.557 g·mol−1
Heat of Formation -1130.8 ± 16.7 kJ·mol−1
Dipole Moment 4.66 ± 1.08 D
Volume 475.88 Å 3
Surface Area 376.76 Å 2
HOMO Energy -9.97 ± 0.55 eV
LUMO Energy -0.07 ± eV
Point Group Symmetry C1
Synonyms
  • 3-hydroxypregnan-3-one 3-sulfate
  • 3alpha-hydroxy-5alpha-pregnan-20-one sulfate
  • 3beta-hydroxy-5 alpha-pregnan-20-one 3-sulfate
  • 3beta-hydroxy-5alpha-pregnan-20-one 3-sulfate
  • [(3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • [(3s,5s,8r,9s,10s,13s,14s,17s)-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • hpos
  • pregnan-20-one, 3-(sulfooxy)-, (3beta,5alpha)-
CAS Number(s)
  • 7730-00-9
InChIKey MENQCIVHHONJLU-FZCSVUEKSA-N
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