3A,12A-Dihydroxy-7-Oxo-5B-Cholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H38O5
IUPAC Name (4r)-4-[(3r,5s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 406.556 g·mol−1
Heat of Formation -1208.5 ± 16.7 kJ·mol−1
Dipole Moment 4.27 ± 1.08 D
Volume 511.27 Å 3
Surface Area 386.01 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy 0.88 ± eV
Point Group Symmetry C1
Synonyms
  • (3alpha,5beta,12alpha)-3,12-dihydroxy-7-oxocholan-24-oic acid
  • (4r)-4-[(3r,5s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-7-keto-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • 3alpha,12alpha-dihydroxy-7-keto-5beta-cholanoic acid
  • 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oic acid
  • 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid
  • 3alpha,12alpha-diol-7-one-5beta-cholanoic acid
  • 3alpha,7alpha-dihydroxy-7-keto-5beta-cholanoic acid
  • 7-ketodeoxycholic acid
  • 7-oxodeoxycholic acid
  • lmst04010184
CAS Number(s)
  • 911-40-0
InChIKey RHCPKKNRWFXMAT-RRWYKFPJSA-N
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