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Cefaclor Impurity 5

CAT: 1299-RM-C031231-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C031231-02Size:25 mg
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CAS Number
142975-51-7
Synonyms
7- (2- (7- (2-amino-2-phenylacetamido) -3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamido) -2-phenylacetamido) -3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula
C30H26Cl2N6O7S2
Molecular Weight
717.59
Target Alternative Name
Cefaclor
Product Name Synonym
7- (2- (7- (2-amino-2-phenylacetamido) -3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamido) -2-phenylacetamido) -3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Information

Cefaclor Dimer
CAS Number142975-51-7
PubChem CID169435948
IUPAC Name(6R,7R)-7-[[(2R)-2-[[(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC30H26Cl2N6O7S2
Molecular Weight717.6
XLogP-0.8
Topological Polar Surface Area242
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count47
Formal Charge0
Complexity1430
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)N[C@H](C4=CC=CC=C4)C(=O)N[C@H]5[C@@H]6N(C5=O)C(=C(CS6)Cl)C(=O)O)Cl
InChI
InChI=1S/C30H26Cl2N6O7S2/c31-15-11-46-28-19(35-23(39)17(33)13-7-3-1-4-8-13)26(42)37(28)21(15)25(41)34-18(14-9-5-2-6-10-14)24(40)36-20-27(43)38-22(30(44)45)16(32)12-47-29(20)38/h1-10,17-20,28-29H,11-12,33H2,(H,34,41)(H,35,39)(H,36,40)(H,44,45)/t17-,18-,19-,20-,28-,29-/m1/s1
InChIKey
HJVFFFPXPOSCTD-UZRIYZSQSA-N
Chemical Structure
2D Structure
2D structure of Cefaclor Dimer
CAS: 142975-51-7
CID: 169435948
Formula: C30H26Cl2N6O7S2
MW: 717.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight717.6
XLogP3-0.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass716.0681449
Monoisotopic Mass716.0681449
Topological Polar Surface Area242 Ų
Heavy Atom Count47
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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