(17α,20E)-21-[2-(Trifluoromethyl)Phenyl]-19-Norpregna-1(10),2,4,20-Tetraene-3,17-Diol

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Formula C27H29F3O2
IUPAC Name (8r,9s,13s,14s,17r)-13-methyl-17-[(e)-2-[2-(trifluoromethyl)phenyl]vinyl]-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 442.513 g·mol−1
Heat of Formation -935.1 ± 16.7 kJ·mol−1
Dipole Moment 2.77 ± 1.08 D
Volume 520.17 Å 3
Surface Area 416.75 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.94 ± eV
Point Group Symmetry C1
Synonyms
  • (13s,17r)-13-methyl-17-(2-(trifluoromethyl)styryl)-7,8,9,11,12,13,14,15,16,17-decahydro-6h-cyclopenta[a]phenanthrene-3,17-diol
  • (8r,9s,13s,14s,17r)-13-methyl-17-[(e)-2-[2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol
  • (8r,9s,13s,14s,17r)-13-methyl-17-[(e)-2-[2-(trifluoromethyl)phenyl]vinyl]-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol
InChIKey WSMPLUQFTPBNJI-NYFISDDFSA-N
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