3,20-Dioxopregn-4-En-21-Yl Bromoacetate

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Properties Simple | Detailed

Formula C23H31BrO4
IUPAC Name [2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2-bromoacetate
Molecular Mass 451.394 g·mol−1
Heat of Formation -790.0 ± 16.7 kJ·mol−1
Dipole Moment 3.44 ± 1.08 D
Volume 498.37 Å 3
Surface Area 394.64 Å 2
HOMO Energy -9.79 ± 0.55 eV
LUMO Energy -0.33 ± eV
Point Group Symmetry C1
Synonyms
  • 2-bromoacetic acid [2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
  • 2-bromoacetic acid [2-keto-2-[(8s,9s,10r,13s,14s,17s)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester
  • 21-brap
  • 21-bromoacetoxyprogesterone
  • [2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2-bromoacetate
  • [2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2-bromoethanoate
  • [2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromoacetate
  • pregn-4-ene-3,20-dione, 21-((bromoacetyl)oxy)-
CAS Number(s)
  • 36049-51-1
InChIKey MTUSCDYDTPSRHE-XAFQUIJGSA-N
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