(3β,5Alpha,6β)-5-Bromo-6-Hydroxy-17-Oxoandrostan-3-Yl Acetate

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Properties Simple | Detailed

Formula C21H31BrO4
IUPAC Name [(3s,5r,6r,8s,9s,10r,13s,14s)-5-bromo-6-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate
Molecular Mass 427.372 g·mol−1
Heat of Formation -928.5 ± 16.7 kJ·mol−1
Dipole Moment 4.31 ± 1.08 D
Volume 458.96 Å 3
Surface Area 359.48 Å 2
HOMO Energy -9.84 ± 0.55 eV
LUMO Energy 0.15 ± eV
Point Group Symmetry C1
Synonyms
  • 5-bromo-3,6-dihydroxyandrostan-17-one-3-acetate
  • 5-bromo-3beta,6beta-dihydroxy-5alpha-androstan-17-one-3-acetate
  • [(3s,5r,6r,8s,9s,10r,13s,14s)-5-bromo-6-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate
  • [(3s,5r,6r,8s,9s,10r,13s,14s)-5-bromo-6-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ethanoate
  • acetic acid [(3s,5r,6r,8s,9s,10r,13s,14s)-5-bromo-6-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • acetic acid [(3s,5r,6r,8s,9s,10r,13s,14s)-5-bromo-6-hydroxy-17-keto-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • androstan-17-one, 3-(acetyloxy)-5-bromo-6-hydroxy-, (3beta,5alpha,6beta)-
CAS Number(s)
  • 4229-69-0
InChIKey LWPBJOOGFJSAQQ-FWFZCRFUSA-N
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