(5β,17Alpha)-3-Oxocholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H38O3
IUPAC Name (4r)-4-[(5r,8r,9s,10s,13r,14s,17s)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 374.557 g·mol−1
Heat of Formation -845.0 ± 16.7 kJ·mol−1
Dipole Moment 5.19 ± 1.08 D
Volume 490.55 Å 3
Surface Area 372.54 Å 2
HOMO Energy -9.67 ± 0.55 eV
LUMO Energy 0.89 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(5r,8r,9s,10s,13r,14s,17s)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(5r,8r,9s,10s,13r,14s,17s)-3-keto-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • (5-beta)-3-oxocholan-24-oic acid
  • 3-oxo-5-beta-cholan-24-oic acid
  • 3-oxocholanic acid
  • 3-oxolithocholic acid
  • 5-beta-cholan-24-oic acid, 3-oxo-
  • 5-beta-cholanic acid-3-one
  • cholan-24-oic acid, 3-oxo-, (5-beta)- (9ci)
  • dehydrolithocholic acid
InChIKey KIQFUORWRVZTHT-MRBXEDHFSA-N
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