Cholic Acid

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Properties Simple | Detailed

Formula C24H40O5
IUPAC Name (4r)-4-[(3r,5s,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 -1262.3 ± 16.7 kJ·mol−1
Dipole Moment 4.45 ± 1.08 D
Volume 516.06 Å 3
Surface Area 387.46 Å 2
HOMO Energy -9.95 ± 0.55 eV
LUMO Energy 1.00 ± eV
Point Group Symmetry C1
Synonyms
  • (3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxycholan-24-oic acid sodium salt
  • (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid
  • (4r)-4-[(3r,5s,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,5s,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
  • 17beta-[1-methyl-3-carboxypropyl]etiocholane-3alpha,7alpha,12alpha-triol
  • 3-&alpha,7-&alpha,12-&alpha-trihydroxy-5-&beta-cholanate
  • 3.alpha.,7.alpha.,12.alpha.-trihydroxy-5.beta.-cholanic acid
  • 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid
  • 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid
  • 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanoic acid
  • 3alpha,7alpha,12alpha-trihydroxy-beta-cholanic acid
  • 3alpha,7alpha,12alpha-trihydroxycholanic acid
  • 5.beta.-cholan-24-oic acid, 3.alpha.,7.alpha.,12.alpha.-trihydroxy-
  • 5beta-cholanic acid, 3alpha,7alpha,12alpha-trihydroxy- (7ci)
  • 5beta-cholanic acid-3alpha,7alpha,12alpha-triol 5beta-cholic acid
  • 73163-53-8 (na salt)
  • 81-25-4 (free acid)
  • cholalin
  • cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- (9ci)
  • cholsaeure
  • lmst04010001
CAS Number(s)
  • 81-25-4
InChIKey BHQCQFFYRZLCQQ-OELDTZBJSA-N
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