3,20-Dioxopregn-4-En-21-Oic Acid

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Properties Simple | Detailed

Formula C21H28O4
IUPAC Name 2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-acetic acid
Molecular Mass 344.445 g·mol−1
Heat of Formation -784.4 ± 16.7 kJ·mol−1
Dipole Moment 2.47 ± 1.08 D
Volume 424.01 Å 3
Surface Area 334.5 Å 2
HOMO Energy -9.85 ± 0.55 eV
LUMO Energy -0.23 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-acetic acid
  • 2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethanoic acid
  • 2-[(8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
  • 2-keto-2-[(8s,9s,10r,13s,14s,17s)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
  • 4-pregnene-3,20-dione-21-oic acid
  • pregn-4-en-21-oic acid, 3,20-dioxo-
  • pregnenoic acid
CAS Number(s)
  • 2681-57-4
InChIKey LWKCHEXQYCMNME-GQDVPIKJSA-N
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