4-Oxo-4-{[(17α)-3-Oxoestr-4-En-17-Yl]Oxy}Butanoic Acid

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Properties Simple | Detailed

Formula C22H30O5
IUPAC Name 4-[[(8r,9s,10r,13s,14s,17r)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
Molecular Mass 374.471 g·mol−1
Heat of Formation -1051.7 ± 16.7 kJ·mol−1
Dipole Moment 4.42 ± 1.08 D
Volume 461.2 Å 3
Surface Area 382.29 Å 2
HOMO Energy -9.80 ± 0.55 eV
LUMO Energy 2.98 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[(8r,9s,10r,13s,14s,17r)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
  • 4-[[(8r,9s,10r,13s,14s,17r)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
  • 4-keto-4-[[(8r,9s,10r,13s,14s,17r)-3-keto-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]oxy]butyric acid
  • nth
  • succinic acid mono-(13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl) ester
InChIKey IRQUJNVGEAJGSD-KIEDKLRZSA-N
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