17-Hydroxy-3-Oxo-17A-Pregna-4,6-Diene-21-Carboxylic Acid

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Properties Simple | Detailed

Formula C22H30O4
IUPAC Name 3-[(8r,9s,10r,13s,14s,17r)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl]propanoic acid
Molecular Mass 358.471 g·mol−1
Heat of Formation -810.3 ± 16.7 kJ·mol−1
Dipole Moment 5.88 ± 1.08 D
Volume 444.37 Å 3
Surface Area 355.2 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy -0.60 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(8r,9s,10r,13s,14s,17r)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]propanoic acid
  • 3-[(8r,9s,10r,13s,14s,17r)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl]propanoic acid
  • 3-[(8r,9s,10r,13s,14s,17r)-17-hydroxy-3-keto-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl]propionic acid
  • bpbio1_000282
  • canrenoate
InChIKey PBKZPPIHUVSDNM-WNHSNXHDSA-N
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