17-Hydroxy-3,11,20-Trioxopregn-4-En-21-Yl Hydrogen Sulfate

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Properties Simple | Detailed

Formula C21H28O8S
IUPAC Name [2-[(8s,9s,10r,13s,14s,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hydrogen sulfate
Molecular Mass 440.507 g·mol−1
Heat of Formation -1470.1 ± 16.7 kJ·mol−1
Dipole Moment 6.36 ± 1.08 D
Volume 488.91 Å 3
Surface Area 382.79 Å 2
HOMO Energy -9.94 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
Synonyms
  • 17-hydroxy-21-(sulfooxy)pregn-4-ene-3,11,20-trione
  • [2-[(8s,9s,10r,13s,14s,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hydrogen sulfate
  • [2-[(8s,9s,10r,13s,14s,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen sulfate
  • [2-[(8s,9s,10r,13s,14s,17r)-17-hydroxy-3,11-diketo-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] hydrogen sulfate
  • cortisone sulfate
CAS Number(s)
  • 912-25-4
InChIKey IWIJFUQFXLWZIA-ZPOLXVRWSA-N
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