(5β,7Alpha,12Alpha,17Alpha)-7,12-Dihydroxy-3-Oxocholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H38O5
IUPAC Name (4r)-4-[(5r,7r,8r,9s,10s,12s,13r,14s,17s)-7,12-dihydroxy-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 406.556 g·mol−1
Heat of Formation -1174.2 ± 16.7 kJ·mol−1
Dipole Moment 6.29 ± 1.08 D
Volume 509.39 Å 3
Surface Area 380.19 Å 2
HOMO Energy -10.05 ± 0.55 eV
LUMO Energy 0.85 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(5r,7r,8r,9s,10s,12s,13r,14s,17s)-7,12-dihydroxy-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,7r,8r,9s,10s,12s,13r,14s,17s)-7,12-dihydroxy-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-oxocholic acid
  • 7,12-dihydroxy-3-oxocholanic acid
  • 7alpha,12alpha-dihydroxy-3-oxo-cholanoic acid
  • cholan-24-oic acid, 7,12-dihydroxy-3-oxo-, (5beta,7alpha,12alpha)-
CAS Number(s)
  • 2304-89-4
InChIKey OEKUSRBIIZNLHZ-YXRVOZSUSA-N
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