5A-Cholic Acid

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Formula C24H40O5
IUPAC Name (4r)-4-[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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 408.571 g·mol−1
Heat of Formation -1265.9 ± 16.7 kJ·mol−1
Dipole Moment 4.10 ± 1.08 D
Volume 513.72 Å 3
Surface Area 393.49 Å 2
HOMO Energy -10.16 ± 0.55 eV
LUMO Energy 1.06 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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
  • (4r)-4-[(3r,5r,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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
  • 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-oic acid
  • cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5alpha,7alpha,12alpha)-
CAS Number(s)
  • 2464-18-8
InChIKey BHQCQFFYRZLCQQ-PGHAKIONSA-N
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