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Cefaclor Impurity 91

CAT: 1299-RM-C031291-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C031291-02Size:25 mg
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CAS Number
70896-92-3
Synonyms
4-nitrobenzyl (R) -2- ((1R,5R) -3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl) -3-methylbut-3-enoate
Molecular Formula
C23H21N3O5S
Molecular Weight
451.5
Target Alternative Name
Cefaclor
Product Name Synonym
4-nitrobenzyl (R) -2- ((1R,5R) -3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl) -3-methylbut-3-enoate

Chemical Information

4-Thia-2,6-diazabicyclo(3.2.0)hept-2-ene-6-acetic acid, alpha-(1-methylethenyl)-7-oxo-3-(phenylmethyl)-, (4-nitrophenyl)methyl ester, (alphaR,1R,5R)-
CAS Number70896-92-3
PubChem CID131635131
IUPAC Name(4-nitrophenyl)methyl (2R)-2-[(1R,5R)-3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate
Molecular FormulaC23H21N3O5S
Molecular Weight451.5
XLogP4.3
Topological Polar Surface Area130
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity796
SMILES
CC(=C)[C@H](C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])N2[C@H]3[C@@H](C2=O)N=C(S3)CC4=CC=CC=C4
InChI
InChI=1S/C23H21N3O5S/c1-14(2)20(23(28)31-13-16-8-10-17(11-9-16)26(29)30)25-21(27)19-22(25)32-18(24-19)12-15-6-4-3-5-7-15/h3-11,19-20,22H,1,12-13H2,2H3/t19-,20-,22-/m1/s1
InChIKey
VQOPKBVRTFJEKQ-KCZVDYSFSA-N
Chemical Structure
2D Structure
2D structure of 4-Thia-2,6-diazabicyclo(3.2.0)hept-2-ene-6-acetic acid, alpha-(1-methylethenyl)-7-oxo-3-(phenylmethyl)-, (4-nitrophenyl)methyl ester, (alphaR,1R,5R)-
CAS: 70896-92-3
CID: 131635131
Formula: C23H21N3O5S
MW: 451.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.5
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass451.12019195
Monoisotopic Mass451.12019195
Topological Polar Surface Area130 Ų
Heavy Atom Count32
Formal Charge0
Complexity796
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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