(5β)-3-Oxocholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H38O3
IUPAC Name (4r)-4-[(5r,8r,9s,10s,13r,14s,17r)-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 -850.9 ± 16.7 kJ·mol−1
Dipole Moment 2.73 ± 1.08 D
Volume 492.05 Å 3
Surface Area 381.29 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy 0.95 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(5r,8r,9s,10s,13r,14s,17r)-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,17r)-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
  • 3-keto-5beta-cholanic acid
  • 3-ketolithocholic acid
  • 3-oxo-5beta-cholan-24-oic acid
  • 3-oxo-5beta-cholanic acid
  • 3-oxocholan-24-oic acid
  • 5beta-cholanic acid-3-one
  • lmst04010127
CAS Number(s)
  • 1553-56-6
InChIKey KIQFUORWRVZTHT-OPTMKGCMSA-N
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