chempirical

Taurocholic acid

C26H45NO7SCAS 81-24-3515.71 g/mol

Open in Covalent MOL file
ONHSOOHOOHOHHO
AlcoholSulfonic acid

Properties

Molecular formula
C26H45NO7S
Molar mass
515.71 g/mol
Exact mass
515.2917 Da
Melting point
125 °C (decomposes)
logP
3.21Crippen estimate
Polar surface area
147.7 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
7
Stereocentres
R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
81-24-3
SMILES
C[C@H](CCC(O)=NCCS(=O)(=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
WBWWGRHZICKQGZ-HZAMXZRMSA-N
InChI
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • Ethanesulfonic acid, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-
  • Taurine, N-choloyl-
  • Cholane, ethanesulfonic acid deriv.
  • 2-[[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid
  • Cholaic acid
  • Cholyltaurine
  • Cholic acid taurine conjugate
  • 3α,7α,12α-Trihydroxy-5β-cholanic acid-24-taurine
  • N-Choloyltaurine
  • NSC 25505

Work with Taurocholic 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

Ursodoxicoltaurine14605-22-282 % similar Taurochenodeoxycholic acid516-35-882 % similar Glycocholic acid475-31-073 % similar Chaps detergent75621-03-370 % similar 3-[(3-Cholamidopropyl)dimethylammonio]-2-hydroxy-1-propanesulfonate82473-24-366 % similar Cholic acid81-25-466 % similar Methyl cholate1448-36-862 % similar Sodium cholate361-09-161 % similar

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

Elsewhere

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