(17α)-2,4-Dibromo-19-Norpregna-1(10),2,4-Trien-20-Yne-3,17-Diol

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Formula C20H22Br2O2
IUPAC Name (8r,9s,13s,14s,17r)-2,4-dibromo-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 454.195 g·mol−1
Heat of Formation -121.8 ± 16.7 kJ·mol−1
Dipole Moment 3.96 ± 1.08 D
Volume 425.43 Å 3
Surface Area 348.98 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -0.46 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s,17r)-2,4-dibromo-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol
  • 19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 2,4-dibromo-, (17alpha)-
  • 2,4-dibromo-17-ethynyl(6,7)estradiol
  • 2,4-dibromo-17-ethynyl(6,7-3h)estradiol
  • 3h-2,4-dbee2
CAS Number(s)
  • 79769-52-1
InChIKey TVZPJONPQWRVQV-QEIBRJLASA-N
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Elements H C O Br