4-{[(17β)-3-Hydroxyestra-1,3,5(10)-Trien-17-Yl]Oxy}-4-Oxobutanoic Acid

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Formula C22H28O5
IUPAC Name 4-[[(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
Molecular Mass 372.455 g·mol−1
Heat of Formation -1004.7 ± 16.7 kJ·mol−1
Dipole Moment 0.30 ± 1.08 D
Volume 452.8 Å 3
Surface Area 379.99 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy 0.16 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3,5(10)-estratriene-3,17beta-diol 17-hemisuccinate
  • 17 beta-estradiol hemisuccinate
  • 17beta-estradiol 17-hemisuccinate
  • 17beta-estradiol hemisuccinate
  • 3,17beta-hydroxy-1,3,5(10)-estratriene 17-hemisuccinate
  • 4-[[(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-keto-butyric acid
  • 4-[[(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
  • 4-[[(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
  • beta-estradiol 17-hemisuccinate
  • beta-estradiol-17-beta-hemisuccinate
  • beta-estradiol-17beta-hemisuccinate
  • estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-(hydrogen butanedioate)
  • he7
CAS Number(s)
  • 7698-93-3
InChIKey YJPIDPAGJSWWBE-FNIAAEIWSA-N
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