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Sodium Tauroursodeoxycholate

Synopsis, Chemistry

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Also known as: 35807-85-3, Ursodeoxycholyltaurine sodium, Tauroursodeoxycholic acid sodium salt, Sodium tauroursodeoxycholate (tudc), Tauroursodeoxycholate sodium, Sodium tauroursodesoxycholate

Molecular Formula

C₂₆H₄₄NNaO₆S

Molecular Weight

521.7 g/mol

InChI Key

IYPNVUSIMGAJFC-JUWYWQLMSA-M

FDA UNII

6X4JLR867N

1 2D Structure

Sodium Tauroursodeoxycholate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 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

2.1.3 InChI Key

IYPNVUSIMGAJFC-JUWYWQLMSA-M

2.1.4 Canonical SMILES

CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]

2.1.5 Isomeric 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+]

2.2 Other Identifiers

2.2.1 UNII

6X4JLR867N

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Chenyl Taurine Sodium

2. Tauroursodeoxycholate

3. Tauroursodeoxycholate Sodium Salt

4. Tauroursodeoxycholic Acid

5. Tauroursodeoxycholic Acid, (3alpha,5alpha,7alpha)-isomer

6. Tauroursodeoxycholic Acid, Monosodium Salt, (3alpha,5beta,7alpha)-isomer

7. Taurursodiol

8. Tudca

9. Ursodoxicoltaurine

2.3.2 Depositor-Supplied Synonyms

1. 35807-85-3

2. Ursodeoxycholyltaurine Sodium

3. Tauroursodeoxycholic Acid Sodium Salt

4. Sodium Tauroursodeoxycholate (tudc)

5. Tauroursodeoxycholate Sodium

6. Sodium Tauroursodesoxycholate

7. Tauroursodeoxycholate (sodium)

8. Tauroursodeoxycholate Sodium Salt

9. 6x4jlr867n

10. Sodium Taurochenodesoxycholate

11. Taurochenodeoxycholic Acid Sodium Salt

12. Tudca Sodium

13. Tauroursodeoxycholic Acid Sodium Salt (90%)

14. P2sd3phq3y

15. Chenyl Taurine Sodium

16. Unii-6x4jlr867n

17. Tudc

18. Nsc 681055

19. Unii-p2sd3phq3y

20. Tauroursodeoxycholatesodium

21. Taurursodiol Sodium

22. Ursodoxicoltaurine Sodium

23. Schembl10695686

24. Tauroursodeoxycholic Acidsodium Salt

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

26. Hy-19696a

27. S7896

28. Akos016005356

29. Ccg-269868

30. Cs-5351

31. 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic Acid Monosodium Salt

32. Ethanesulfonic Acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, Monosodium Salt

33. Ethanesulfonic Acid, 2-(((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, Sodium Salt (1:1)

34. Ursodoxicoltaurine Sodium [who-dd]

35. C74842

36. Q27265654

37. 3a,7ss-dihydroxy-5ss-cholan-24-oic Acid N-(2-sulfoethyl)amide

38. Ethanesulfonic Acid, 2-(((3.alpha.,5.beta.,7.beta.)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, Monosodium Salt

39. Ethanesulfonic Acid, 2-(((3.alpha.,5.beta.,7.beta.)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, Sodium Salt (1:1)

2.4 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₄NNaO₆S
Molecular Weight	521.7 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	521.27870358 g/mol
Monoisotopic Mass	521.27870358 g/mol
Topological Polar Surface Area	135 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	864
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antiviral Agents

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

Cholagogues and Choleretics

Gastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic). (See all compounds classified as Cholagogues and Choleretics.)