(3α,5Beta,7α,12α)-3-(Benzoyloxy)-7,12-Dihydroxycholan-24-Oic Acid

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Properties Simple | Detailed

Formula C31H44O6
IUPAC Name (4r)-4-[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-3-(benzoyloxy)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 512.677 g·mol−1
Heat of Formation -1307.5 ± 16.7 kJ·mol−1
Dipole Moment 3.63 ± 1.08 D
Volume 639.09 Å 3
Surface Area 497.81 Å 2
HOMO Energy -10.01 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-3-(benzoyloxy)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
  • (4r)-4-[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-10,13-dimethyl-3-(oxo-phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-10,13-dimethyl-3-phenylcarbonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • 3-(benzoyloxy)-7,12-dihydroxycholan-24-oic acid (3alpha,5beta,7alpha,12alpha)-
  • 3-benzoylcholic acid
  • cholan-24-oic acid, 3-(benzoyloxy)-7,12-dihydroxy-, (3alpha,5beta,7alpha,12alpha)-
CAS Number(s)
  • 118121-37-2
InChIKey ZCCKQNFUBAJTGM-MBBAGFOSSA-N
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