(16α,17Beta)-16-Bromoestra-1,3,5(10)-Triene-3,17-Diol

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Properties Simple | Detailed

Formula C18H23BrO2
IUPAC Name (8r,9s,13s,14s,16r,17r)-16-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 351.278 g·mol−1
Heat of Formation -403.7 ± 16.7 kJ·mol−1
Dipole Moment 1.25 ± 1.08 D
Volume 372.72 Å 3
Surface Area 309.56 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy 0.13 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s,16r,17r)-16-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
  • 16alpha-(77br)-bromoestradiol-17beta
  • 16alpha-bromo-1,3,5(10)-estratriene-3,17beta-diol
  • 16alpha-bromo-17beta-estradiol
  • estra-1,3,5(10)-triene-3,17-diol, 16-bromo-, (16alpha,17beta)-
CAS Number(s)
  • 54982-79-5
InChIKey ICCJJRSEGGYXMX-ZXXIGWHRSA-N
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Elements H C O Br