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

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Properties Simple | Detailed

Formula C19H25ClO2
IUPAC Name (8s,9r,11s,13s,14s,17s)-11-(chloromethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 320.854 g·mol−1
Heat of Formation -465.0 ± 16.7 kJ·mol−1
Dipole Moment 3.53 ± 1.08 D
Volume 385.62 Å 3
Surface Area 312.16 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy 0.06 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9r,11s,13s,14s,17s)-11-(chloromethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
  • 11beta-chloromethylestradiol
  • estra-1,3,5(10)-triene-3,17-diol, 11-(chloromethyl)-, (11beta,17beta)-
  • org 4333
  • org-4333
CAS Number(s)
  • 71794-60-0
InChIKey CADGCTOWBAPSFQ-OQFXVXKWSA-N
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Elements H C O Cl