17-Bromo-19-Norpregna-1,3,5(10)-Trien-20-Yn-3-Ol

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Properties Simple | Detailed

Formula C20H23BrO
IUPAC Name (8r,9s,13s,14s,17s)-17-bromo-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-ol
Molecular Mass 359.300 g·mol−1
Heat of Formation 17.7 ± 16.7 kJ·mol−1
Dipole Moment 1.89 ± 1.08 D
Volume 349.03 Å 3
Surface Area 277.17 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy 0.04 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s,17s)-17-bromo-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-ol
  • 17-bromoethinylestradiol
  • 17alpha-bromoethynylestradiol
  • 19-norpregna-1,3,5(10)-trien-20-yn-3-ol, 17-bromo-
CAS Number(s)
  • 85179-66-4
InChIKey WWRWYXVMNLDXOE-SWBPCFCJSA-N
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Elements H C O Br