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

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Formula C21H36O5S
IUPAC Name [(3s,5s,8r,9s,10s,13s,14s,17s)-17-[(1s)-1-hydroxyethyl]-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 400.573 g·mol−1
Heat of Formation -1179.7 ± 16.7 kJ·mol−1
Dipole Moment 3.80 ± 1.08 D
Volume 485.84 Å 3
Surface Area 381.79 Å 2
HOMO Energy -10.16 ± 0.55 eV
LUMO Energy -0.05 ± eV
Point Group Symmetry C1
Synonyms
  • 5alpha-pregnane-3beta,20alpha-diol 3-sulfate
  • 5alpha-pregnane-3beta,20alpha-diol 3-sulphate
  • p-3,20-ds
  • pregnane-3,20-diol 3-sulfate
  • pregnane-3,20-diol, 3-(hydrogen sulfate), (3beta,5alpha,20s)-
CAS Number(s)
  • 65423-37-2
InChIKey ZIVKBPVUJZDVBI-ZVPCKFNKSA-N
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