17-Oxoestra-1,3,5(10)-Trien-3-Yl Bromo(2-~14~C)Acetate

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Properties Simple | Detailed

Formula C20H23BrO3
IUPAC Name [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] 2-bromoacetate
Molecular Mass 393.291 g·mol−1
Heat of Formation -510.9 ± 16.7 kJ·mol−1
Dipole Moment 2.05 ± 1.08 D
Volume 412.75 Å 3
Surface Area 351.98 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy 2.70 ± eV
Point Group Symmetry C1
Synonyms
  • 2-bromoacetic acid [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] ester
  • 2-bromoacetic acid [(8r,9s,13s,14s)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] ester
  • 3-bromoacetoxyestrone
  • [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] 2-bromoacetate
  • [(8r,9s,13s,14s)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] 2-bromoethanoate
  • estra-1,3,5(10)-trien-17-one, 3-((bromoacetyl-2-14c)oxy)-
  • estrone 3-bromoacetate
  • estrone 3-bromoacetic acid
CAS Number(s)
  • 81949-03-3
InChIKey FSFWWKULPXXGBH-PEGLFZIPSA-N
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Elements H C Br O