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Ceftolozane Impurity 16

CAT: 1596-AR-C06841-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C06841-01Size:10 Units
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CAS Number
1852466-67-1
Synonyms
(6R,7R) -7- ((E) -2- (5-amino-1,2,4-thiadiazol-3-yl) -2- (((2-carboxypropan-2-yl) oxy) imino) acetamido) -3- ((5-amino-4- (3- (2-aminoethyl) ureido) -1-methyl-1H-pyrazol-2-ium-2-yl) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Formula
C23H30N12O8S2
Molecular Weight
666.69
API Name
Ceftolozane

Chemical Information

Ceftolozane

Ceftolozane is a fifth-generation cephalosporin antibiotic having (5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of infections with gram-negative bacteria that have become resistant to conventional antibiotics. It is a cephalosporin and a member of thiadiazoles.

CAS Number1852466-67-1
PubChem CID53234134
IUPAC Name(6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-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-carboxylate
Molecular FormulaC23H30N12O8S2
Molecular Weight666.7
XLogP-3.2
Topological Polar Surface Area356
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Heavy Atom Count45
Formal Charge0
Complexity1280
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-]
InChI
InChI=1S/C23H30N12O8S2/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/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/b31-11-/t12-,18-/m1/s1
InChIKey
JHFNIHVVXRKLEF-DCZLAGFPSA-N
Chemical Structure
2D Structure
2D structure of Ceftolozane
CAS: 1852466-67-1
CID: 53234134
Formula: C23H30N12O8S2
MW: 666.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight666.7
XLogP3-3.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Exact Mass666.17509831
Monoisotopic Mass666.17509831
Topological Polar Surface Area356 Ų
Heavy Atom Count45
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BA1215-10Ceftolozane
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HY-19806S1Ceftolozane-15N2, d4 (TFA)
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