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API & reference standards

Cefotaxime acid

Cefotaxime acid is listed in the API and reference-standard collection under CAS 63527-52-6. Its represented structure has formula C16H17N5O7S2 and a calculated molecular weight of 455.47 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Cefotaxime acid
Common name
Cefotaxime acid
Chemical name
(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-carboxylic acid
CAS
63527-52-6
SMILES
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
InChI
InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1
InChIKey
GPRBEKHLDVQUJE-QSWIMTSFSA-N

Record ID: Ac14b2e0fdb9d

Computed properties

C16H17N5O7S2 Molecular formula
455.474 g/molMolecular weight
455.0569 DaMonoisotopic exact mass
173.51 ŲTopological polar surface area
-0.6225 Calculated LogP (Wildman–Crippen)
106.3899 cm³/molMolar refractivity (Wildman–Crippen)
11 countHydrogen-bond acceptors
3 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 4 8 12 16 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 weight455.47479.66
Calculated LogP (Wildman–Crippen)-0.62259.52
Topological polar surface area173.5192.61
Hydrogen-bond acceptors1194.67
Hydrogen-bond donors381.39
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC16H17N5O7S2dimensionless
Molecular weight455.474g/mol
Monoisotopic exact mass455.0569Da
Topological polar surface area173.51Ų
Calculated LogP (Wildman–Crippen)-0.6225dimensionless
Molar refractivity (Wildman–Crippen)106.3899cm³/mol
Hydrogen-bond acceptors11count
Hydrogen-bond donors3count
Rotatable bonds (strict)7count
Heavy atoms30count
Heteroatoms14count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.375fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area177.6239Ų
Valence electrons160count
Radical electrons0count
Bertz complexity972.9401index
Balaban J1.7718index

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 Cefotaxime acid

PDE, HBEL and impurity assessment for Cefotaxime acid

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

For pharmaceutical development, explore prediction of degradation products of Cefotaxime acid and qualification of impurities related to Cefotaxime acid.

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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