4-Oxo-4-{[(3β,5Alpha)-20-Oxopregnan-3-Yl]Oxy}Butanoic Acid

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Properties Simple | Detailed

Formula C25H38O5
IUPAC Name 4-[[(3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid
Molecular Mass 418.566 g·mol−1
Heat of Formation -1205.3 ± 16.7 kJ·mol−1
Dipole Moment 1.99 ± 1.08 D
Volume 527.53 Å 3
Surface Area 425.48 Å 2
HOMO Energy -9.94 ± 0.55 eV
LUMO Energy 3.74 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[(3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-4-keto-butyric acid
  • 4-[[(3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid
  • 4-[[(3s,5s,8r,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
  • 4-[[(3s,5s,8r,9s,10s,13s,14s,17s)-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid
  • 5-alpha-pregnane-3-beta-ol-hemisuccinate
  • s5h
InChIKey UVTGFMKBPVLATL-DSOJQRAMSA-N
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