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Sodium taurolithocholate

CAT: 0926-GAA04232-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-GAA04232-02Size:100 mg
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CAS Number
6042-32-6
MDL Number
MFCD00036746
Smiles
C[C@H] (CCC (=O) NCCS (=O) (=O) [O-]) [C@H]1CC[C@@H]2[C@@]1 (CC[C@H]3[C@H]2CC[C@H]4[C@@]3 (CC[C@H] (C4) O) C) C.[Na+]
Molecular Formula
C26H44NO5SNa
Molecular Weight
505.69 g/mol
Controlled
No

Chemical Information

Sodium taurolithocholate

Sodium taurolithocholate is a bile acid. It is functionally related to a taurolithocholic acid.

CAS Number6042-32-6
PubChem CID23662757
IUPAC Namesodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
Molecular FormulaC26H44NNaO5S
Molecular Weight505.7
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity832
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C.[Na+]
InChI
InChI=1S/C26H45NO5S.Na/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32);/q;+1/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-;/m1./s1
InChIKey
YAERYJYXPRIDTO-HRHHVWJRSA-M
Chemical Structure
2D Structure
2D structure of Sodium taurolithocholate
CAS: 6042-32-6
CID: 23662757
Formula: C26H44NNaO5S
MW: 505.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass505.28378896
Monoisotopic Mass505.28378896
Topological Polar Surface Area115 Ų
Heavy Atom Count34
Formal Charge0
Complexity832
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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