3-[(8R,9S,10R,13S,14S,17S)-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

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Formula C22H30O4
IUPAC Name 3-[(8r,9s,10r,13s,14s,17s)-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 -815.5 ± 16.7 kJ·mol−1
Dipole Moment 3.80 ± 1.08 D
Volume 442.93 Å 3
Surface Area 353.55 Å 2
HOMO Energy -9.55 ± 0.55 eV
LUMO Energy -0.62 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(8r,9s,10r,13s,14s,17s)-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,17s)-17-hydroxy-3-keto-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl]propionic acid
  • canrenoic acid
InChIKey PBKZPPIHUVSDNM-LHZXLZLDSA-N
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