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Cefoperazone Impurity 41

CAT: 1299-RM-C061771-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C061771-02Size:25 mg
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CAS Number
67275-31-4
Synonyms
(5R,6R,7R) -7- ((R) -2- (4-ethyl-2,3-dioxopiperazine-1-carboxamido) -2- (4-hydroxyphenyl) acetamido) -3- (((1-methyl-1H-tetrazol-5-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5-oxide
Molecular Formula
C25H27N9O9S2
Molecular Weight
661.67
Target Alternative Name
Cefoperazone
Product Name Synonym
(5R,6R,7R) -7- ((R) -2- (4-ethyl-2,3-dioxopiperazine-1-carboxamido) -2- (4-hydroxyphenyl) acetamido) -3- (((1-methyl-1H-tetrazol-5-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5-oxide

Chemical Information

Cefoperazone Impurity 4
CAS Number67275-31-4
PubChem CID170455025
IUPAC Name(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC25H27N9O9S2
Molecular Weight661.7
XLogP-2.2
Topological Polar Surface Area282
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count45
Formal Charge0
Complexity1320
SMILES
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4=O)CSC5=NN=NN5C)C(=O)O
InChI
InChI=1S/C25H27N9O9S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(11-45(43)22(16)34)10-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-,45?/m1/s1
InChIKey
KSTVWOSAKFOIKK-NADUUMBXSA-N
Chemical Structure
2D Structure
2D structure of Cefoperazone Impurity 4
CAS: 67275-31-4
CID: 170455025
Formula: C25H27N9O9S2
MW: 661.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight661.7
XLogP3-2.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass661.13731582
Monoisotopic Mass661.13731582
Topological Polar Surface Area282 Ų
Heavy Atom Count45
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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