Cefotiam Hexetil Hydrochloride

Synopsis, Chemistry

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Also known as: 95789-30-3, Cefotiam hexetil dihydrochloride, Ctm-he, Cefotiam hexetil hcl, Cefotiam hexetil hydrochloride [jan], 3n1x7e8cle

Molecular Formula

C₂₇H₃₉Cl₂N₉O₇S₃

Molecular Weight

768.8 g/mol

InChI Key

FFSANQNELHESQJ-LWBICVDYSA-N

FDA UNII

3N1X7E8CLE

Cefotiam Hexetil Hydrochloride is the hydrochloride salt of cefotiam hexetil, an ester prodrug of cefotiam for parenteral use. Cefotiam is a semi-synthetic, beta-lactam cephalosporin antibiotic with antibacterial activity. After administration of cefotiam hexetil hydrochloride the ester bond is cleaved, releasing active cefotiam.

1 2D Structure

Cefotiam Hexetil Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

2.1.2 InChI

InChI=1S/C27H37N9O7S3.2ClH/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17;;/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37);2*1H/t15?,20-,23-;;/m1../s1

2.1.3 InChI Key

FFSANQNELHESQJ-LWBICVDYSA-N

2.1.4 Canonical SMILES

CC(OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl

2.1.5 Isomeric SMILES

CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

3N1X7E8CLE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cefotiam Hexetil

2. Cefotiam Hexetil, (6r-(3(r*),6alpha,7beta))-isomer

3. Cefotiam Hexetil, (6r-(3(s*),6alpha,7beta))-isomer

4. Cefotiam Hexetil, (6r-(6alpha,7beta))-isomer

2.3.2 Depositor-Supplied Synonyms

1. 95789-30-3

2. Cefotiam Hexetil Dihydrochloride

3. Ctm-he

4. Cefotiam Hexetil Hcl

5. Cefotiam Hexetil Hydrochloride [jan]

6. 3n1x7e8cle

7. Pansporin T

8. Cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl Ester Dihydrochloride

9. 1-cyclohexyloxycarbonyloxyethyl (6r,7r)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

10. Cefotiam Hexetil (hydrochloride)

11. Cefotiam Hexetil 2hcl

12. 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6r,7r)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1h-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Dihydrochloride

13. 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1h-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate Dihydrochloride

14. Sce 2174

15. Sce-2174

16. Unii-3n1x7e8cle

17. Taketiam

18. Texodil

19. Pansporin-t (tn)

20. Ctm-he Hydrochloride

21. Amy594

22. Cefotiam Cilexetil Hydrochloride

23. Schembl9694268

24. Chebi:31373

25. Hy-a0110a

26. S5637

27. Akos027326844

28. Ccg-270455

29. Cefotiam Hexetil Hydrochloride (jp17)

30. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 7-(((2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1h-tetrazol-5-yl)thio)methyl)-8-oxo-, 1-(((cyclohexyloxy)carbonyl)oxy)ethyl Ester, Dihydrochloride, (6r-(6-alpha,7-beta))-

31. Cs-0014039

32. Cefotiam Hexetil Hydrochloride [who-dd]

33. D01415

34. 789c303

35. Q27114288

36. Cefotiam Hexetil Hydrochloride (mixture Of Diastereomers)

37. Cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl Ester Dihydrochloride [mi]

38. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 7-((2-(2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1h-tetrazol-5-yl)thio)methyl)-8-oxo-, 1-(((cyclohexyloxy)carbonyl)oxy)ethyl Ester, Hydrochloride (1:2), (6r,7r)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₉Cl₂N₉O₇S₃
Molecular Weight	768.8 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	16
Exact Mass	767.1511635 g/mol
Monoisotopic Mass	767.1511635 g/mol
Topological Polar Surface Area	276 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1160
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3