(11β)-11,17-Dihydroxy-3,20-Dioxopregn-4-En-21-Yl 3-(2,5-Dioxo-2,5-Dihydro-1H-Pyrrol-1-Yl)Benzoate

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Properties Simple | Detailed

Formula C23H39NO8
IUPAC Name ammonia; [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] acetate; dihydrate
Molecular Mass 457.558 g·mol−1
Heat of Formation -1190.4 ± 16.7 kJ·mol−1
Dipole Moment 6.29 ± 1.08 D
Volume 647.28 Å 3
Surface Area 517.32 Å 2
HOMO Energy -9.58 ± 0.55 eV
LUMO Energy -1.70 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(2,5-dioxo-1-pyrrolyl)benzoic acid [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] ester
  • 3-maleimidobenzoic acid [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] ester
  • [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] 3-(2,5-dioxopyrrol-1-yl)benzoate
  • [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] 3-(2,5-dioxopyrrol-1-yl)benzoate
  • cortisol-21-3-maleimidobenzoate
  • cortisol-21-m-maleimidobenzoate
  • pregn-4-ene-3,20-dione, 21-((3-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)benzoyl)oxy)-11,17-dihydroxy-, (11beta)-
CAS Number(s)
  • 73499-12-4
InChIKey FPVXSOSBZZTXSE-QVGKNZPGSA-N
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