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Chemistry

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Also known as: Cephalonium, 5575-21-3, Nsc-759292, Cefalonum, Cefalonium hydrate, K2p920217w

Molecular Formula

C₂₀H₁₈N₄O₅S₂

Molecular Weight

458.5 g/mol

InChI Key

FMZXNVLFJHCSAF-DNVCBOLYSA-N

FDA UNII

K2P920217W

Cefalonium is a first-generation semi-synthetic cephalosporin antibiotic with activity against aerobic gram-positive and some community-acquired gram-negative bacteria. Cefalonium is used in veterinary medicine.

1 2D Structure

Cefalonium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1

2.1.3 InChI Key

FMZXNVLFJHCSAF-DNVCBOLYSA-N

2.1.4 Canonical SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N

2.1.5 Isomeric SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N

2.2 Other Identifiers

2.2.1 UNII

K2P920217W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cephalonium

2. Cepravin D.c.

3. Cepravin Dry Cow

2.3.2 Depositor-Supplied Synonyms

1. Cephalonium

2. 5575-21-3

3. Nsc-759292

4. Cefalonum

5. Cefalonium Hydrate

6. K2p920217w

7. (6r,7r)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

8. Dsstox_cid_25388

9. Dsstox_rid_80845

10. Dsstox_gsid_45388

11. Cefalonium [inn]

12. Cefalonio

13. Cefalonium [inn-latin]

14. Cefalonio [inn-spanish]

15. Lilly 41071

16. (6r,7r)-3-((4-carbamoylpyridin-1-ium-1-yl)methyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

17. Cefalonium [inn:ban]

18. Einecs 226-948-7

19. Brn 4169337

20. Unii-k2p920217w

21. Ncgc00016657-01

22. Cefalonium (ban)

23. Cas-5575-21-3

24. Cepravin Dry Cow (tn)

25. Cefalonium [jan]

26. Cephalonium [mi]

27. Cefalonium [mart.]

28. 7-(alpha-thienylacetamido)-3-(4-carbamoylpyridinomethyl)-3-cephem-4-carboxylic Acid

29. (6r,7r)-3-(4-(4-carbamoyl-1-pyridiniomethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carboxylat

30. 3-(4-carbamoylpyridylmethyl)-8-oxo-7-(alpha-(thien-2-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-2carbonsaeure

31. Schembl125252

32. Cephalonium [green Book]

33. Chembl2105567

34. Dtxsid5045388

35. Chebi:95345

36. Hms1571g13

37. Hms2098g13

38. Pharmakon1600-01505997

39. Methyl3-isocyano-3-phenylpropionate

40. Tox21_110548

41. Nsc759292

42. Akos026749802

43. Tox21_110548_1

44. Ccg-213999

45. Db11385

46. Nsc 759292

47. Ncgc00179310-01

48. Ncgc00179310-03

49. Pyridinium, 4-carbamoyl-1-((2-carboxy-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-aza-bicyclo(4.2.0)oct-2-en-3-yl)methyl)- Hydroxide, Inner Salt

50. Ab00513991

51. D07634

52. Ab00513991_02

53. A830789

54. Q5057218

55. 3-(4-carbamoylpyridylmethyl)-8-oxo-7-(a-(thien-2-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid

56. 3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₈N₄O₅S₂
Molecular Weight	458.5 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	458.07186203 g/mol
Monoisotopic Mass	458.07186203 g/mol
Topological Polar Surface Area	190 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	806
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1