(11β,17β)-11-(Bromomethyl)Estra-1,3,5(10)-Triene-3,17-Diol

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Properties Simple | Detailed

Formula C19H25BrO2
IUPAC Name (8s,9r,11s,13s,14s,17s)-11-(bromomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 365.305 g·mol−1
Heat of Formation -411.6 ± 16.7 kJ·mol−1
Dipole Moment 3.40 ± 1.08 D
Volume 392.97 Å 3
Surface Area 317.18 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy 0.08 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9r,11s,13s,14s,17s)-11-(bromomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
  • 11-bromomethylestradiol
  • 11beta-bromomethylestradiol
  • estra-1,3,5(10)-triene-3,17-diol, 11-(bromomethyl)-, (11beta,17beta)-
CAS Number(s)
  • 90937-07-8
InChIKey UNCKJYTUPIOIRJ-OQFXVXKWSA-N
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Elements H C O Br