(17α)-3-Hydroxy-19-Norpregna-1,3,5(10)-Trien-20-Yn-17-Yl Hydrogen Sulfate

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Properties Simple | Detailed

Formula C20H24O5S
IUPAC Name [(8r,9s,13s,14s,17r)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
Molecular Mass 376.467 g·mol−1
Heat of Formation -673.5 ± 16.7 kJ·mol−1
Dipole Moment 2.38 ± 1.08 D
Volume 391.17 Å 3
Surface Area 310.99 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -0.21 ± eV
Point Group Symmetry C1
Synonyms
  • 19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 17-(hydrogen sulfate), (17alpha)-
  • [(8r,9s,13s,14s,17r)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
  • ees-17
  • ethinyl estradiol-17-sulfate
  • ethinylestradiol-17-sulfate
  • ethynyl estradiol 17-sulfate
CAS Number(s)
  • 75803-36-0
InChIKey JHKCCDZKVDAGJH-SLHNCBLASA-N
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