(11β)-11,17-Dihydroxy-3,20-Dioxopregn-4-En-21-Yl Hydrogen Sulfate

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Formula C21H30O8S
IUPAC Name [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hydrogen sulfate
Molecular Mass 442.523 g·mol−1
Heat of Formation -1491.4 ± 16.7 kJ·mol−1
Dipole Moment 5.44 ± 1.08 D
Volume 493.35 Å 3
Surface Area 384.49 Å 2
HOMO Energy -9.84 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • (11beta)-11,17-dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione
  • 11,17-dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate
  • 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate
  • [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hydrogen sulfate
  • [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen sulfate
  • [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] hydrogen sulfate
  • cortisol sulfate
  • cortisol-21-sulfate
  • f(k)s cpd
CAS Number(s)
  • 1253-43-6
InChIKey JOVLCJDINAUYJW-VWUMJDOOSA-N
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