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API & reference standards

Cefditoren Pivaloyloxymethyl Ester

Cefditoren Pivaloyloxymethyl Ester is listed in the API and reference-standard collection under CAS 117467-28-4. Its represented structure has formula C25H28N6O7S3 and a calculated molecular weight of 620.74 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Cefditoren Pivaloyloxymethyl Ester
Common name
Cefditoren Pivaloyloxymethyl Ester
Chemical name
2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS
117467-28-4
SMILES
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1
InChI
InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1
InChIKey
AFZFFLVORLEPPO-UVYJNCLZSA-N
Associated API
Cefditoren; Cefditoren Pivoxil

Record ID: A7ea0660d911f

Computed properties

C25H28N6O7S3 Molecular formula
620.735 g/molMolecular weight
620.1182 DaMonoisotopic exact mass
175.4 ŲTopological polar surface area
2.2981 Calculated LogP (Wildman–Crippen)
154.5121 cm³/molMolar refractivity (Wildman–Crippen)
14 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.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 4 8 12 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 weight620.73592.72
Calculated LogP (Wildman–Crippen)2.298148.26
Topological polar surface area175.492.82
Hydrogen-bond acceptors1497.42
Hydrogen-bond donors264.87
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC25H28N6O7S3dimensionless
Molecular weight620.735g/mol
Monoisotopic exact mass620.1182Da
Topological polar surface area175.4Ų
Calculated LogP (Wildman–Crippen)2.2981dimensionless
Molar refractivity (Wildman–Crippen)154.5121cm³/mol
Hydrogen-bond acceptors14count
Hydrogen-bond donors2count
Rotatable bonds (strict)9count
Heavy atoms41count
Heteroatoms16count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles2count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area247.3603Ų
Valence electrons218count
Radical electrons0count
Bertz complexity1,455.2562index
Balaban J1.5517index

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 Cefditoren Pivaloyloxymethyl Ester

PDE, HBEL and impurity assessment for Cefditoren Pivaloyloxymethyl Ester

For a substance-specific assessment, request a PDE report for Cefditoren Pivaloyloxymethyl Ester or explore HBEL derivation for Cefditoren Pivaloyloxymethyl Ester. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Cefditoren Pivaloyloxymethyl Ester and qualification of impurities related to Cefditoren Pivaloyloxymethyl Ester.

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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