Sodium taurocholate hydrate

Synopsis, Chemistry

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Also known as: Sodium taurocholate hydrate, 345909-26-4, 312693-83-7, Sodium taurocholate monohydrate, Sodium taurocholate dihydrate, Wox5f63thk

Molecular Formula

C₂₆H₄₆NNaO₈S

Molecular Weight

555.7 g/mol

InChI Key

RDAJAQDLEFHVNR-NEMAEHQESA-M

FDA UNII

WOX5F63THK

1 2D Structure

Sodium taurocholate hydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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;hydrate

2.1.2 InChI

InChI=1S/C26H45NO7S.Na.H2O/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);;1H2/q;+1;/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1

2.1.3 InChI Key

RDAJAQDLEFHVNR-NEMAEHQESA-M

2.1.4 Canonical SMILES

CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

WOX5F63THK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sodium Taurocholate Hydrate

2. 345909-26-4

3. 312693-83-7

4. Sodium Taurocholate Monohydrate

5. Sodium Taurocholate Dihydrate

6. Wox5f63thk

7. Mls002153446

8. Taurocholic Acid Sodium Hydrate

9. Sodium;2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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;hydrate

10. Mfcd00150819

11. Unii-wox5f63thk

12. Sodiumtaurocholatemonohydrate

13. Chembl1361792

14. Chebi:181226

15. Sodium Taurocholate Hydrate, 96%

16. Taurocholic Acid (sodium Hydrate)

17. Hms2234o08

18. Akos025310496

19. Smr001230811

20. Cs-0213550

21. D70719

22. Sodium Taurocholate Hydrate, >=97.0% (tlc)

23. Taurocholic Acid Sodium Salt Hydrate, >=95% (tlc)

24. Taurocholic Acid Sodium Salt Hydrate, Bioxtra, >=95% (tlc)

25. 2-[(3a,7a,12a-trihydroxy-24-oxo-5ss-cholan-24-yl)amino]ethanesulfonic Acid

26. Ethanesulfonic Acid, 2-(((3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, Sodium Salt, Hydrate (1:1:1)

27. Ethanesulfonic Acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, Sodium Salt, Hydrate (1:1:1)

28. Sodium;2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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]ethanesulonate;hydrate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₆NNaO₈S
Molecular Weight	555.7 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	555.28418288 g/mol
Monoisotopic Mass	555.28418288 g/mol
Topological Polar Surface Area	156 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	897
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3