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

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Formula C19H25IO3
IUPAC Name (8s,9s,11s,13s,14s,16r,17r)-16-iodo-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 428.304 g·mol−1
Heat of Formation -500.4 ± 16.7 kJ·mol−1
Dipole Moment 2.87 ± 1.08 D
Volume 414.95 Å 3
Surface Area 336.3 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-iodo-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
  • 11-me(2)
  • 11-methoxy-16-iodoestradiol
  • 11beta-methoxy-16alpha-123-i-iodoestradiol
  • estra-1,3,5(10)-triene-3,17-diol, 16-iodo-11-methoxy-, (11beta,16alpha,17beta)-
CAS Number(s)
  • 104842-16-2
InChIKey ZKXIUQUNJAKYCW-RUOITVIXSA-N
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