4-{[(5α)-3,20-Dioxopregnan-21-Yl]Oxy}-4-Oxobutanoic Acid

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Properties Simple | Detailed

Formula C25H36O6
IUPAC Name 4-[2-[(5s,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid
Molecular Mass 432.550 g·mol−1
Heat of Formation -1300.1 ± 16.7 kJ·mol−1
Dipole Moment 1.98 ± 1.08 D
Volume 537.71 Å 3
Surface Area 403.69 Å 2
HOMO Energy -9.85 ± 0.55 eV
LUMO Energy 0.07 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[2-[(5s,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid
  • 4-[2-[(5s,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
  • 4-keto-4-[2-keto-2-[(5s,8r,9s,10s,13s,14s,17s)-3-keto-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]butyric acid
  • bb_nc-0218
InChIKey KLRNMIUKAXHHFS-PBTUIDMCSA-N
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