chempirical

Cholic acid

C24H40O5CAS 81-25-4408.58 g/mol

Open in Covalent MOL file
OHOOHOHHO
AlcoholCarboxylic acid

Properties

Molecular formula
C24H40O5
Molar mass
408.58 g/mol
Exact mass
408.2876 Da
Melting point
198 °C
logP
3.45Crippen estimate
Polar surface area
98.0 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
4
Stereocentres
R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
81-25-4
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey
BHQCQFFYRZLCQQ-OELDTZBJSA-N
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

19 names · show all
  • Cholan-24-oic acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α)-
  • 5β-Cholanic acid, 3α,7α,12α-trihydroxy-
  • (3α,5β,7α,12α)-3,7,12-Trihydroxycholan-24-oic acid
  • Cholalin
  • 17β-[1-Methyl-3-carboxypropyl]etiocholane-3α,7α,12α-triol
  • 3α,7α,12α-Trihydroxy-5β-cholanic acid
  • 3α,7α,12α-Trihydroxy-5β-cholanoic acid
  • 3α,7α,12α-Trihydroxycholanic acid
  • 3α,7α,12α-Trihydroxy-β-cholanic acid
  • 3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid
  • Colalin
  • NSC-6135
  • 5β-Cholic acid
  • 5β-Cholanic acid-3α,7α,12α-triol
  • Cholalic acid
  • E 1000
  • Cholbam
  • Orphacol
  • Kolbam

Work with Cholic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Glycocholic acid475-31-081 % similar Ursodeoxycholic acid128-13-279 % similar Chenodeoxycholic acid474-25-979 % similar Methyl cholate1448-36-877 % similar Deoxycholic acid83-44-375 % similar Sodium cholate361-09-175 % similar Taurocholic acid81-24-366 % similar Sodium glycocholate863-57-066 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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