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

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Properties Simple | Detailed

Formula C21H32O5S
IUPAC Name [(3s,8s,9s,10r,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Mass 396.541 g·mol−1
Heat of Formation -1045.3 ± 16.7 kJ·mol−1
Dipole Moment 4.87 ± 1.08 D
Volume 471.11 Å 3
Surface Area 375.56 Å 2
HOMO Energy -9.47 ± 0.55 eV
LUMO Energy -0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta)-3-(sulfooxy)pregn-5-en-20-one
  • 20-oxo-5-pregnen-3beta-yl sulfate
  • 20-oxopregn-5-en-3beta-yl hydrogen sulfate
  • 3beta-hydroxy-5-pregnen-20-one monosulfate
  • 3beta-hydroxypregn-5-en-20-one sulfate
  • 5-pregnen-3beta-ol-20-one sulfate
  • 5-pregnen-3beta-sulfate-20-one
  • [(3s,8s,9s,10r,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • [(3s,8s,9s,10r,13s,14s,17s)-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • cmc_13403
  • pregn-5-en-20-on-3beta-yl sulfuric acid
  • pregn-5-en-20-one, 3-(sulfooxy)-, (3beta)-
  • pregn-5-en-20-one, 3-(sulfooxy)-, (3beta)- (9ci)
  • pregn-5-en-20-one, 3beta-hydroxy-, hydrogen sulfate (7ci,8ci)
  • pregn-5-en-20-one-3beta-yl sulfate pregnenolone 3-sulfate
  • pregn-sulf
  • pregnenolone 3beta-sulfate
  • pregnenolone hydrogen sulfate
  • pregnenolone monosulfate
  • pregnenolone sulfate
CAS Number(s)
  • 1247-64-9
InChIKey DIJBBUIOWGGQOP-QGVNFLHTSA-N
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