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Pharmaceutical impurity

Cefpodoxime proxetil impurity E

Cefpodoxime proxetil impurity E is listed in the pharmaceutical impurity collection under CAS 217803-89-9. Its represented structure has formula C22H27N5O10S2 and a calculated molecular weight of 585.62 g/mol.

2D chemical structure

O N O N H O N O O O O O O O S S N H 2 N H ( R ) ( R ) ( Z )

Chemical identity

Catalog name
Cefpodoxime proxetil impurity E
Common name
Cefpodoxime proxetil impurity E
Chemical name
1-propan-2-yloxycarbonyloxyethyl (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS
217803-89-9
SMILES
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(=O)OC(C)C)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
InChI
InChI=1S/C22H27N5O10S2/c1-9(2)35-22(32)37-11(4)36-20(31)16-12(6-34-10(3)28)7-38-19-15(18(30)27(16)19)25-17(29)14(26-33-5)13-8-39-21(23)24-13/h8-9,11,15,19H,6-7H2,1-5H3,(H2,23,24)(H,25,29)/b26-14-/t11?,15-,19-/m1/s1
InChIKey
JRBKWVHQXXREQH-KMMUMHRISA-N
Associated API
Cefpodoxime proxetil

Record ID: Aa607c23c4094

Computed properties

C22H27N5O10S2 Molecular formula
585.617 g/molMolecular weight
585.1199 DaMonoisotopic exact mass
198.04 ŲTopological polar surface area
0.7437 Calculated LogP (Wildman–Crippen)
137.0101 cm³/molMolar refractivity (Wildman–Crippen)
15 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight585.61791.16
Calculated LogP (Wildman–Crippen)0.743721.64
Topological polar surface area198.0495.09
Hydrogen-bond acceptors1598.18
Hydrogen-bond donors264.87
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H27N5O10S2dimensionless
Molecular weight585.617g/mol
Monoisotopic exact mass585.1199Da
Topological polar surface area198.04Ų
Calculated LogP (Wildman–Crippen)0.7437dimensionless
Molar refractivity (Wildman–Crippen)137.0101cm³/mol
Hydrogen-bond acceptors15count
Hydrogen-bond donors2count
Rotatable bonds (strict)10count
Heavy atoms39count
Heteroatoms17count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area230.5214Ų
Valence electrons212count
Radical electrons0count
Bertz complexity1,213.5032index
Balaban J1.7781index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Cefpodoxime proxetil impurity E

Qualification and safety assessment of Cefpodoxime proxetil impurity E

Explore toxicological qualification of Cefpodoxime proxetil impurity E and ICH M7 mutagenic impurity assessment of Cefpodoxime proxetil impurity E for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Cefpodoxime proxetil impurity E and acceptable intake and limit justification for Cefpodoxime proxetil impurity E. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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