(16α,17Beta)-17-Hydroxy-3-Methoxyestra-1,3,5(10)-Trien-16-Yl Bromoacetate

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Properties Simple | Detailed

Formula C21H27BrO4
IUPAC Name [(8r,9s,13s,14s,16r,17r)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2-bromoacetate
Molecular Mass 423.341 g·mol−1
Heat of Formation -739.7 ± 16.7 kJ·mol−1
Dipole Moment 2.82 ± 1.08 D
Volume 450.38 Å 3
Surface Area 379.18 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -0.45 ± eV
Point Group Symmetry C1
Synonyms
  • 16alpha-bromoacetoxyestradiol-3-methyl ether
  • 2-bromoacetic acid [(8r,9s,13s,14s,16r,17r)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] ester
  • [(8r,9s,13s,14s,16r,17r)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2-bromoacetate
  • [(8r,9s,13s,14s,16r,17r)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2-bromoethanoate
  • estra-1,3,5(10)-triene-16,17-diol, 3-methoxy-, 16-(bromoacetate), (16alpha,17beta)-
CAS Number(s)
  • 57456-71-0
InChIKey WXFJKUDDKZJIRY-ORJOSYTKSA-N
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Elements H C O Br