17β-((Bromoacetyl)Oxy)-5Alpha-Androstan-3-One

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Properties Simple | Detailed

Formula C21H31BrO3
IUPAC Name [(5s,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-bromoacetate
Molecular Mass 411.373 g·mol−1
Heat of Formation -731.7 ± 16.7 kJ·mol−1
Dipole Moment 3.97 ± 1.08 D
Volume 459.93 Å 3
Surface Area 363.27 Å 2
HOMO Energy -9.87 ± 0.55 eV
LUMO Energy -0.29 ± eV
Point Group Symmetry C1
Synonyms
  • (5alpha,17beta)-17-((bromoacetyl)oxy)androstan-3-one
  • 17-bromoacetoxydihydrotestosterone
  • 2-bromoacetic acid [(5s,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] ester
  • 2-bromoacetic acid [(5s,8r,9s,10s,13s,14s,17s)-3-keto-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] ester
  • 5alpha-dihydrotestosterone 17-bromoacetate
  • [(5s,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-bromoacetate
  • [(5s,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-bromoethanoate
  • androstan-3-one, 17-((bromoacetyl)oxy)-, (5alpha,17beta)-
  • dhtba
  • dihydrotestosterone 17-bromoacetate
CAS Number(s)
  • 66656-21-1
InChIKey LAKSCXFGORLJCZ-HGBUANBSSA-N
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Elements H C O Br