(3α,5Beta,7α)-3,7-Dihydroxy-12-Oxocholan-24-Oic Acid

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Formula C24H38O5
IUPAC Name (4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 406.556 g·mol−1
Heat of Formation -1206.3 ± 16.7 kJ·mol−1
Dipole Moment 4.55 ± 1.08 D
Volume 508.08 Å 3
Surface Area 388.07 Å 2
HOMO Energy -9.69 ± 0.55 eV
LUMO Energy 0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • 3,7-dihydroxy-12-oxocholanoic acid
  • 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid
  • 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid
  • cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, (3 alpha,5 beta,7 alpha)-
  • lmst04010176
CAS Number(s)
  • 2458-08-4
InChIKey MIHNUBCEFJLAGN-DMMBONCOSA-N
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