Ceftolozane Impurity 9

CAT: 1596-AR-C06836-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C06836-02Size:25 Units

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CAS Number

56040-80-3

Synonyms

Benzhydryl (6R,7R) -7-amino-3- (chloromethyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Molecular Formula

C21H19ClN2O3S

Molecular Weight

414.90

API Name

Ceftolozane

Chemical Information

(6R,7R)-benzhydryl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

CAS Number	56040-80-3
PubChem CID	11236306
IUPAC Name	benzhydryl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Formula	C21H19ClN2O3S
Molecular Weight	414.9
XLogP	2.6
Topological Polar Surface Area	97.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	626

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)CCl

InChI

InChI=1S/C21H19ClN2O3S/c22-11-15-12-28-20-16(23)19(25)24(20)17(15)21(26)27-18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16,18,20H,11-12,23H2/t16-,20-/m1/s1

InChIKey

PBPKDMBQLUWMIO-OXQOHEQNSA-N

Chemical Structure

2D Structure

CAS: 56040-80-3

CID: 11236306

Formula: C21H19ClN2O3S

MW: 414.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	414.9
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	414.0804913
Monoisotopic Mass	414.0804913
Topological Polar Surface Area	97.9 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	626
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
Compound Is Canonicalized	Yes

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BA1215-10	Ceftolozane
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Ceftolozane Impurity 9

Chemical Information

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