(3α,5α)-17-Oxoandrostan-3-Yl Bromoacetate

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Properties Simple | Detailed

Formula C21H31BrO3
IUPAC Name [(3r,5s,8r,9s,10s,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
Molecular Mass 411.373 g·mol−1
Heat of Formation -731.1 ± 16.7 kJ·mol−1
Dipole Moment 1.29 ± 1.08 D
Volume 460.03 Å 3
Surface Area 361.29 Å 2
HOMO Energy -9.69 ± 0.55 eV
LUMO Energy -0.27 ± eV
Point Group Symmetry C1
Synonyms
  • 2-bromoacetic acid [(3r,5s,8r,9s,10s,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester
  • 2-bromoacetic acid [(3r,5s,8r,9s,10s,13s,14s)-17-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester
  • 3-((bromoacetyl)oxy)androstan-17-one (3alpha,5alpha)-
  • 3-bromoacetoxyandrostan-17-one
  • 3alpha-bromoacetoxyandrosterone
  • [(3r,5s,8r,9s,10s,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
  • [(3r,5s,8r,9s,10s,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoethanoate
  • androstan-17-one, 3-((bromoacetyl)oxy)-, (3alpha,5alpha)-
  • brand
CAS Number(s)
  • 83456-59-1
InChIKey MHVSXHSVOGMZQU-DQACUKESSA-N
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