Tauroursodeoxycholic acid sodium salt

C₂₆H₄₄NNaO₆SCAS 35807-85-3521.69 g/mol

Open in Covalent MOL file

Alcohol Amide Sulfonic acid

Properties

Molecular formula: C₂₆H₄₄NNaO₆S
Molar mass: 521.69 g/mol
Exact mass: 521.2787 Da
logP: 0.06Crippen estimate
Polar surface area: 126.8 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 7
Stereocentres: R, R, S, R, S, R, S, S, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

35807-85-3

SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]

InChIKey

IYPNVUSIMGAJFC-JUWYWQLMSA-M

InChI

InChI=1S/C26H45NO6S.Na/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);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-;/m1./s1

Weigh it out

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Names and synonyms

1 names

Taurursodiol sodium

Work with Tauroursodeoxycholic acid sodium salt

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ursodoxicoltaurine14605-22-2Free acid Taurochenodeoxycholic acid516-35-8Free acid, diastereomer Chenyl taurine sodium6009-98-9Diastereomer

Similar compounds

Sodium taurocholate145-42-683 % similar Sodium taurocholate monohydrate345909-26-480 % similar Tauroglycocholic acid, sodium salt11006-55-679 % similar Sodium glycotaurocholate41945-48-679 % similar Sodium glycochenodeoxycholate16564-43-572 % similar Sodium taurodeoxycholate1180-95-670 % similar Sodium taurodeoxycholate hydrate207737-97-168 % similar Sodium glycocholate863-57-060 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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