4-Oxo-4-{2-[(2α)-3-Oxocholest-4-En-2-Yl]Ethoxy}Butanoic Acid

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Formula C27H18O5
IUPAC Name 4-[2-[(2s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethoxy]-4-oxobutanoic acid
Molecular Mass 422.429 g·mol−1
Heat of Formation -1269.5 ± 16.7 kJ·mol−1
Dipole Moment 5.85 ± 1.08 D
Volume 696.2 Å 3
Surface Area 569.05 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy 2.92 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[2-[(2s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethoxy]-4-oxo-butanoic acid
  • 4-[2-[(2s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethoxy]-4-oxo-butanoic acid
  • 4-[2-[(2s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethoxy]-4-oxobutanoic acid
  • 4-[2-[(2s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethoxy]-4-keto-butyric acid
  • 7-(3-oxocholest-4-en-2-yl)-5-oxa-4-oxoheptanoic acid
  • cholest-4-en-3-one, 2-(2-(3-carboxy-1-oxopropoxy)ethyl)-, (2alpha)-
  • oooa
CAS Number(s)
  • 134329-94-5
InChIKey SYQQWGGBOQFINV-FBWHQHKGSA-N
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