(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-Oxo-6,7,8,9,10,11,12,13,14,15,16,17-Dodecahydro-3H-Cyclopenta[A]Phenanthren-17-Yl]Propanoic Acid

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Properties Simple | Detailed

Formula C22H30O3
IUPAC Name (2s)-2-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
Molecular Mass 342.472 g·mol−1
Heat of Formation -614.0 ± 16.7 kJ·mol−1
Dipole Moment 5.97 ± 1.08 D
Volume 435.12 Å 3
Surface Area 343.65 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
  • (2s)-2-[(8s,9s,10r,13s,14s,17r)-3-keto-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propionic acid
  • 11-bcpo
  • 20-carboxy-1,4-pregnadien-3-one
  • pregna-1,4-diene-20-carboxylic acid, 3-oxo-, (20s)-
CAS Number(s)
  • 20248-18-4
InChIKey OZESBBVMFLIODA-WAMTXRNCSA-N
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