(11β,16Alpha,17β)-16-Bromo-11-Methoxyestra-1,3,5(10)-Triene-3,17-Diol

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Formula C19H25BrO3
IUPAC Name (8s,9s,11s,13s,14s,16r,17r)-16-bromo-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 381.304 g·mol−1
Heat of Formation -556.3 ± 16.7 kJ·mol−1
Dipole Moment 2.62 ± 1.08 D
Volume 404.79 Å 3
Surface Area 328.88 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy 0.20 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,11s,13s,14s,16r,17r)-16-bromo-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
  • 16-bromomethoxyestradiol
  • 16alpha-bromo-11beta-methoxy-17beta-estradiol
  • 16alpha-bromo-11beta-methoxyestradiol-17beta
  • estra-1,3,5(10)-triene-3,17-diol, 16-(bromo-77br)-11-methoxy-, (11beta,16alpha,17beta)-
CAS Number(s)
  • 82123-98-6
InChIKey FERUVNCWJYIAQM-RUOITVIXSA-N
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Elements H C O Br