(7α,17Beta)-7-{11-[4-(~125~I)Iodophenoxy]Undecyl}Estra-1,3,5(10)-Triene-3,17-Diol

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Formula C35H45IO3
IUPAC Name (7r,8r,9s,13s,14s,17s)-7-[11-(4-iodobenzene-2,3,5,6-tetraid-1-yl)oxyundec-10-ynyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 640.634 g·mol−1
Heat of Formation -612.7 ± 16.7 kJ·mol−1
Dipole Moment 3.51 ± 1.08 D
Volume 734.96 Å 3
Surface Area 622.82 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy 2.82 ± eV
Point Group Symmetry C1
Synonyms
  • (125i)ipue2
  • (7alpha,17beta)-7-(11-(4-(iodo-125i)phenoxy)undecyl)estra-1,3,5(10)-triene-3,17-diol
  • 7-(11-(4-iodophenoxy)undecyl)-17-estradiol
  • 7alpha-(11-(4-(125i)iodophenoxy)undecyl)-17beta-estradiol
  • estra-1,3,5(10)-triene-3,17-diol, 7-(11-(4-(iodo-125i)phenoxy)undecyl)-, (7alpha,17beta)-
  • ipue2
CAS Number(s)
  • 132054-36-5
InChIKey PUATYBXLOTXELQ-ZBOICZJLSA-N
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