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Cefazolin impurity D

CAT: 0926-FC63654-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-FC63654-01Size:5 g
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CAS Number
32510-61-5
MDL Number
MFCD30565721
Smiles
CC (=O) OCC1=C (N2[C@@H] ([C@@H] (C2=O) NC (=O) CN3C=NN=N3) SC1) C (=O) O
Molecular Formula
C13H14N6O6S
Molecular Weight
382.35 g/mol
Controlled
No

Chemical Information

(6R-trans)-3-(Acetoxymethyl)-8-oxo-7-(1H-tetrazol-1-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS Number32510-61-5
PubChem CID11740601
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC13H14N6O6S
Molecular Weight382.35
XLogP-1.8
Topological Polar Surface Area182
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity684
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CN3C=NN=N3)SC1)C(=O)O
InChI
InChI=1S/C13H14N6O6S/c1-6(20)25-3-7-4-26-12-9(11(22)19(12)10(7)13(23)24)15-8(21)2-18-5-14-16-17-18/h5,9,12H,2-4H2,1H3,(H,15,21)(H,23,24)/t9-,12-/m1/s1
InChIKey
PIXMOMPJMIAMLJ-BXKDBHETSA-N
Chemical Structure
2D Structure
2D structure of (6R-trans)-3-(Acetoxymethyl)-8-oxo-7-(1H-tetrazol-1-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS: 32510-61-5
CID: 11740601
Formula: C13H14N6O6S
MW: 382.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.35
XLogP3-1.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass382.06955336
Monoisotopic Mass382.06955336
Topological Polar Surface Area182 Ų
Heavy Atom Count26
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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