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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

Sodium taurocholate hydrate
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 Weight 555.7 g/mol
Molecular Formula C26H46NNaO8S
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass555.28418288 g/mol
Monoisotopic Mass555.28418288 g/mol
Topological Polar Surface Area156 Ų
Heavy Atom Count37
Formal Charge0
Complexity897
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

API Reference Price

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23-Jun-2021
23-Oct-2021
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