3-Oxoandrost-4-En-17-Yl Bromoacetate

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Properties Simple | Detailed

Formula C21H29BrO3
IUPAC Name [(8r,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-bromoacetate
Molecular Mass 409.357 g·mol−1
Heat of Formation -638.1 ± 16.7 kJ·mol−1
Dipole Moment 4.68 ± 1.08 D
Volume 448.79 Å 3
Surface Area 365.25 Å 2
HOMO Energy -9.80 ± 0.55 eV
LUMO Energy -0.10 ± eV
Point Group Symmetry C1
Synonyms
  • 2-bromoacetic acid [(8r,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] ester
  • 2-bromoacetic acid [(8r,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] ester
  • [(8r,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-bromoacetate
  • [(8r,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-bromoethanoate
InChIKey PALQPHIJBDKABO-ZKHIMWLXSA-N
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Elements H C O Br