4-{[(17α)-3-Hydroxy-19-Norpregna-1,3,5(10)-Trien-20-Yn-17-Yl]Oxy}-4-Oxobutanoic Acid

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Properties Simple | Detailed

Formula C24H28O5
IUPAC Name 4-[[(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]oxy]-4-oxo-butanoic acid
Molecular Mass 396.476 g·mol−1
Heat of Formation -750.9 ± 16.7 kJ·mol−1
Dipole Moment 1.83 ± 1.08 D
Volume 481.9 Å 3
Surface Area 398.27 Å 2
HOMO Energy -8.86 ± 0.55 eV
LUMO Energy 0.14 ± eV
Point Group Symmetry C1
Synonyms
  • 17beta-hemisuccinyl-17-ethynylestradiol
  • 19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 17-(hydrogen butanedioate),(17alpha)-
  • 4-[[(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]oxy]-4-keto-butyric acid
  • 4-[[(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]oxy]-4-oxo-butanoic acid
  • 4-[[(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]oxy]-4-oxobutanoic acid
  • ethinyl estradiol 17-hemisuccinate
  • ethynyl estradiol 17beta-hemisuccinate
CAS Number(s)
  • 138219-86-0
InChIKey QAMBZAFJJRRREH-WOLONVGXSA-N
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