4-{[(6α,16α)-3,16-Dihydroxy-17-Oxoestra-1,3,5(10)-Trien-6-Yl]Oxy}-4-Oxobutanoic Acid

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Properties Simple | Detailed

Formula C22H26O7
IUPAC Name 4-[[(6s,8r,9s,13s,14s,16r)-3,16-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxo-butanoic acid
Molecular Mass 402.438 g·mol−1
Heat of Formation -1289.2 ± 16.7 kJ·mol−1
Dipole Moment 2.74 ± 1.08 D
Volume 468.54 Å 3
Surface Area 395.52 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -0.23 ± eV
Point Group Symmetry C1
Synonyms
  • 3,6alpha,16alpha-trihydroxy-1,3,5(10)-estratrien-17-one 6-hemisuccinate
  • 4-[[(6s,8r,9s,13s,14s,16r)-3,16-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxo-butanoic acid
  • 4-[[(6s,8r,9s,13s,14s,16r)-3,16-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoic acid
  • 4-[[(6s,8r,9s,13s,14s,16r)-3,16-dihydroxy-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-6-yl]oxy]-4-keto-butyric acid
  • 6,16-dhehs
  • 6alpha,16alpha-dihydroxyestrone 6-hemisuccinate
  • estra-1,3,5(10)-trien-17-one, 6-(3-carboxy-1-oxopropoxy)-3,16-dihydroxy-, (6alpha,16alpha)-
CAS Number(s)
  • 84371-31-3
InChIKey DQOUUNHNWYQXAB-ZVDJSPIDSA-N
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