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Cefradine Impurity 10

CAT: 1596-AR-C06759-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C06759-02Size:25 Units
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CAS Number
30959-67-2
Molecular Formula
C16H19N3O4S
Molecular Weight
349.41
API Name
Cefradine

Chemical Information

Cefradine Chirality Isomer
CAS Number30959-67-2
PubChem CID10689146
IUPAC Name(6R,7R)-7-[[(2S)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC16H19N3O4S
Molecular Weight349.4
XLogP0.4
Topological Polar Surface Area138
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity697
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@H](C3=CCC=CC3)N)SC1)C(=O)O
InChI
InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11+,15+/m0/s1
InChIKey
RDLPVSKMFDYCOR-FIXISWKDSA-N
Chemical Structure
2D Structure
2D structure of Cefradine Chirality Isomer
CAS: 30959-67-2
CID: 10689146
Formula: C16H19N3O4S
MW: 349.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.4
XLogP30.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass349.10962727
Monoisotopic Mass349.10962727
Topological Polar Surface Area138 Ų
Heavy Atom Count24
Formal Charge0
Complexity697
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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