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2D Structure
Also known as: 936111-69-2, Cxa-101, Ceftolozane sulfate [usan], 7r247u84hy, Fr264205, Fr-264205
Molecular Formula
C23H32N12O12S3
Molecular Weight
764.8  g/mol
InChI Key
UJDQGRLTPBVSFN-TVNHLQOTSA-N
FDA UNII
7R247U84HY

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(6R,7R)-3-[[3-amino-4-(2-aminoethylcarbamoylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
2.1.2 InChI
InChI=1S/C23H30N12O8S2.H2O4S/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24;1-5(2,3)4/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42);(H2,1,2,3,4)/b31-11-;/t12-,18-;/m1./s1
2.1.3 InChI Key
UJDQGRLTPBVSFN-TVNHLQOTSA-N
2.1.4 Canonical SMILES
CC(C)(C(=O)O)ON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)O.OS(=O)(=O)[O-]
2.1.5 Isomeric SMILES
CC(C)(C(=O)O)O/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)O.OS(=O)(=O)[O-]
2.2 Other Identifiers
2.2.1 UNII
7R247U84HY
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Ceftolozane

2. Cxa-101

3. Fr 264205

4. Fr-264205

5. Fr26 4205

6. Fr264205

2.3.2 Depositor-Supplied Synonyms

1. 936111-69-2

2. Cxa-101

3. Ceftolozane Sulfate [usan]

4. 7r247u84hy

5. Fr264205

6. Fr-264205

7. Ceftolozane

8. (6r,7r)-3-[[3-amino-4-(2-aminoethylcarbamoylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid;hydrogen Sulfate

9. Cxa-101 (for Sulfate)

10. Unii-7r247u84hy

11. Cxa 101

12. Fr 264205

13. Ceftolozane Sulfate [mi]

14. Ceftolozane Sulfate (jan/usan)

15. Ceftolozane Sulfate [jan]

16. Cxa-301

17. Dtxsid001027693

18. Ceftolozane Sulfate [vandf]

19. Ex-a4483

20. Ceftolozane Sulfate [who-dd]

21. Ceftolozane Sulfate [orange Book]

22. Ac-36560

23. Zerbaxa Component Ceftolozane Sulfate

24. Ceftolozane Sulfate Component Of Zerbaxa

25. D10098

26. 1h-pyrazolium, 5-amino-4-((((2-aminoethyl)amino)carbonyl)amino)-2-(((6r,7r)-7-(((2z)- 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-((1-carboxy-1-methylethoxy)imino)acetyl)amino)-2- Carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-methyl-, Sulfate (1:1)

27. 5-amino-4-(((2-aminoethyl)carbamoyl)amino)-2-(((6r,7r)-7-(((2z)-2-(5-amino-1,2,4- Thiadiazol-3-yl)-2-((1-carboxy-1-methylethoxy)imino)acetyl)amino)-2-carboxy-8-oxo-5- Thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-methyl-1h-pyrazolium Monosulfate

28. 5-amino-4-(((2-aminoethyl)carbamoyl)amino)-2-(((6r,7r)-7-(((2z)-2-(5-amino-1,2,4- Thiadiazol-3-yl)-2-((1-carboxy-1-methylethoxy)imino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-methyl-1h-pyrazolium Monosulfate

2.4 Create Date
2011-06-02
3 Chemical and Physical Properties
Molecular Weight 764.8 g/mol
Molecular Formula C23H32N12O12S3
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count20
Rotatable Bond Count12
Exact Mass764.14247802 g/mol
Monoisotopic Mass764.14247802 g/mol
Topological Polar Surface Area439 Ų
Heavy Atom Count50
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Anti-Bacterial Agents

Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)