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Ceftolozane Impurity 15

CAT: 1596-AR-C06840-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C06840-02Size:25 Units
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CAS Number
1956303-44-8
Synonyms
(2R,6R,7R) -7- ((Z) -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-3-ene-2-carboxylate
Molecular Formula
C23H30N12O8S2
Molecular Weight
666.69
API Name
Ceftolozane

Chemical Information

(2R,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-3-ene-2-carboxylate
CAS Number1956303-44-8
PubChem CID176486281
IUPAC Name(2R,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-3-ene-2-carboxylate
Molecular FormulaC23H30N12O8S2
Molecular Weight666.7
XLogP-3.1
Topological Polar Surface Area356
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Heavy Atom Count45
Formal Charge0
Complexity1260
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@H](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/h7-8,12-13,18,25H,4-6,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/b31-11-/t12-,13-,18-/m1/s1
InChIKey
CWSDYHBWXFKIKE-WIWLTHPMSA-N
Chemical Structure
2D Structure
2D structure of (2R,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-3-ene-2-carboxylate
CAS: 1956303-44-8
CID: 176486281
Formula: C23H30N12O8S2
MW: 666.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight666.7
XLogP3-3.1
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
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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