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Pharmaceutical impurity

Cefcapene Pivoxil (Hydrochloride)

Cefcapene Pivoxil (Hydrochloride) is listed in the pharmaceutical impurity collection under CAS 147816-23-7. Its represented structure has formula C23H30ClN5O8S2 and a calculated molecular weight of 604.11 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Cefcapene Pivoxil (Hydrochloride)
Common name
Cefcapene Pivoxil (Hydrochloride)
Chemical name
2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CAS
147816-23-7
SMILES
CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1.Cl
InChI
InChI=1S/C23H29N5O8S2.ClH/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4;/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29);1H/b12-6-;/t14-,18-;/m1./s1
InChIKey
ALPFRUJYOAKQQR-CQZSJNSUSA-N

Record ID: Ac690daf97f2f

Computed properties

C23H30ClN5O8S2 Molecular formula
604.107 g/molMolecular weight
603.1224 DaMonoisotopic exact mass
193.24 ŲTopological polar surface area
1.7798 Calculated LogP (Wildman–Crippen)
146.1325 cm³/molMolar refractivity (Wildman–Crippen)
12 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. The SMILES contains 2 disconnected components. Calculations retain all represented components.

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 Cl H N O S 0 8 16 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 weight604.10792.06
Calculated LogP (Wildman–Crippen)1.779838.28
Topological polar surface area193.2494.67
Hydrogen-bond acceptors1295.82
Hydrogen-bond donors381.39
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC23H30ClN5O8S2dimensionless
Molecular weight604.107g/mol
Monoisotopic exact mass603.1224Da
Topological polar surface area193.24Ų
Calculated LogP (Wildman–Crippen)1.7798dimensionless
Molar refractivity (Wildman–Crippen)146.1325cm³/mol
Hydrogen-bond acceptors12count
Hydrogen-bond donors3count
Rotatable bonds (strict)9count
Heavy atoms39count
Heteroatoms16count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4783fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area238.6133Ų
Valence electrons214count
Radical electrons0count
Bertz complexity1,209.2783index
Balaban J0index

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 Cefcapene Pivoxil (Hydrochloride)

Qualification and safety assessment of Cefcapene Pivoxil (Hydrochloride)

Explore toxicological qualification of Cefcapene Pivoxil (Hydrochloride) and ICH M7 mutagenic impurity assessment of Cefcapene Pivoxil (Hydrochloride) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Cefcapene Pivoxil (Hydrochloride) and acceptable intake and limit justification for Cefcapene Pivoxil (Hydrochloride). The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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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