4-{[(3β)-6-Chloro-3-Hydroxy-20-Oxopregna-4,6-Dien-17-Yl]Oxy}-4-Oxobutanoic Acid

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Properties Simple | Detailed

Formula C25H33ClO6
IUPAC Name 4-[[(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
Molecular Mass 464.979 g·mol−1
Heat of Formation -1228.3 ± 16.7 kJ·mol−1
Dipole Moment 4.90 ± 1.08 D
Volume 545.73 Å 3
Surface Area 430.8 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -0.18 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-keto-butyric acid
  • 4-[[(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
  • 4-[[(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
  • 4-[[(3s,8r,9s,10r,13s,14s,17r)-6-chloro-17-ethanoyl-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
  • chlormadinone-17-acetate 3beta-hemisuccinate
  • cma-succinate
  • pregna-4,6-dien-20-one, 17-(3-carboxy-1-oxopropoxy)-6-chloro-3-hydroxy-, (3beta)-
CAS Number(s)
  • 93485-63-3
InChIKey DLINLUOLQQDIML-HEQZKXBESA-N
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