(6β,7Alpha,17β)-7-Bromo-6-Methoxyestra-1,3,5(10)-Triene-3,17-Diol

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Formula C19H25BrO3
IUPAC Name (6s,7s,8r,9s,13s,14s,17s)-7-bromo-6-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 -558.5 ± 16.7 kJ·mol−1
Dipole Moment 2.00 ± 1.08 D
Volume 401.0 Å 3
Surface Area 323.58 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.08 ± eV
Point Group Symmetry C1
Synonyms
  • (6s,7s,8r,9s,13s,14s,17s)-7-bromo-6-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
  • 6-mb-estradiol
  • 6-methoxy-7-bromoestradiol
  • 6beta-methoxy-7alpha-bromoestradiol
  • estra-1,3,5(10)-triene-3,17-diol, 7-bromo-6-methoxy-, (6beta,7alpha,17beta)-
CAS Number(s)
  • 115375-37-6
InChIKey IRFSYPWIHGNEAN-CORSCNNSSA-N
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Elements H C O Br