(5β,17Alpha,20S)-3-Oxocholan-24-Oic Acid

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Formula C24H38O3
IUPAC Name (4s)-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 -852.4 ± 16.7 kJ·mol−1
Dipole Moment 4.97 ± 1.08 D
Volume 491.64 Å 3
Surface Area 381.27 Å 2
HOMO Energy -9.80 ± 0.55 eV
LUMO Energy 0.91 ± eV
Point Group Symmetry C1
Synonyms
  • (4s)-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
  • (4s)-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
InChIKey KIQFUORWRVZTHT-HSYHYESFSA-N
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