(11α)-3,20-Dioxopregn-4-En-11-Yl Bromoacetate

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Properties Simple | Detailed

Formula C23H31BrO4
IUPAC Name [(8s,9s,10r,11r,13s,14s,17s)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 2-bromoacetate
Molecular Mass 451.394 g·mol−1
Heat of Formation -827.2 ± 16.7 kJ·mol−1
Dipole Moment 1.16 ± 1.08 D
Volume 496.76 Å 3
Surface Area 380.45 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy 2.49 ± eV
Point Group Symmetry C1
Synonyms
  • (11-alpha)-11-((bromoacetyl)oxy)pregn-4-ene-3,20-dione
  • 11-alpha-(bromoacetoxy)progesterone
  • 11alpha-bromoacetoxyprogesterone
  • 2-bromoacetic acid [(8s,9s,10r,11r,13s,14s,17s)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester
  • 2-bromoacetic acid [(8s,9s,10r,11r,13s,14s,17s)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester
  • [(8s,9s,10r,11r,13s,14s,17s)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 2-bromoacetate
  • [(8s,9s,10r,11r,13s,14s,17s)-17-ethanoyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 2-bromoethanoate
  • cgp 10945
  • pregn-4-ene-3,20-dione, 11-((bromoacetyl)oxy)-, (11-alpha)-
CAS Number(s)
  • 36049-50-0
InChIKey NKQNWVOTGFLIDE-TZEHSYAMSA-N
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Elements H C O Br