chempirical

Ursodoxicoltaurine

C26H45NO6SCAS 14605-22-2499.71 g/mol

Open in Covalent MOL file
ONHSOOHOOHOH
AlcoholSulfonic acid

Properties

Molecular formula
C26H45NO6S
Molar mass
499.71 g/mol
Exact mass
499.2968 Da
logP
4.24Crippen estimate
Polar surface area
127.4 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
7
Stereocentres
R, R, S, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
14605-22-2
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]3CC[C@]12C
InChIKey
BHTRKEVKTKCXOH-LBSADWJPSA-N
InChI
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,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

11 names
  • Ethanesulfonic acid, 2-[[(3α,5β,7β)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-
  • Taurine, N-(3α,7β-dihydroxy-5β-cholan-24-oyl)-
  • Tauroursodeoxycholic acid
  • Cholane, ethanesulfonic acid deriv.
  • 2-[[(3α,5β,7β)-3,7-Dihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid
  • 3α,7β-Dihydroxy-5β-cholanoyltaurine
  • Ursodeoxycholyltaurine
  • UR 906
  • Taurolite
  • Taurursodiol
  • 2-(3α,7β-Dihydroxy-5β-cholan-24-amido)ethanesulfonic acid

Work with Ursodoxicoltaurine

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

Taurocholic acid81-24-382 % similar Glycochenodeoxycholic acid640-79-970 % similar Glycoursodeoxycholic acid64480-66-670 % similar Ursodeoxycholic acid128-13-263 % similar Chenodeoxycholic acid474-25-963 % similar Glycocholic acid475-31-058 % similar Chaps detergent75621-03-357 % similar 3-[(3-Cholamidopropyl)dimethylammonio]-2-hydroxy-1-propanesulfonate82473-24-354 % similar

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

Same formula

Taurochenodeoxycholic acid516-35-8

Elsewhere

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