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Pharmaceutical impurity

Ceftobiprole Medocaril

Ceftobiprole Medocaril is listed in the pharmaceutical impurity collection under CAS 376653-43-9. Its represented structure has formula C26H26N8O11S2 and a calculated molecular weight of 690.67 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Ceftobiprole Medocaril
Common name
Ceftobiprole Medocaril
Chemical name
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-[1-[(3R)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2...
CAS
376653-43-9
SMILES
Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O)c5nsc(N)n5)[C@H]4SC3)C2=O)C1
InChI
InChI=1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/b11-6+,30-15-/t13-,16-,22-/m1/s1
InChIKey
HFTSMHTWUFCYMJ-YIOMYIDASA-N

Record ID: A1d67989e5878

Computed properties

C26H26N8O11S2 Molecular formula
690.673 g/molMolecular weight
690.1162 DaMonoisotopic exact mass
264.3 ŲTopological polar surface area
-0.5384 Calculated LogP (Wildman–Crippen)
158.8864 cm³/molMolar refractivity (Wildman–Crippen)
16 countHydrogen-bond acceptors
4 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 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 weight690.67394.74
Calculated LogP (Wildman–Crippen)-0.538410.07
Topological polar surface area264.397.98
Hydrogen-bond acceptors1698.65
Hydrogen-bond donors489.70
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC26H26N8O11S2dimensionless
Molecular weight690.673g/mol
Monoisotopic exact mass690.1162Da
Topological polar surface area264.3Ų
Calculated LogP (Wildman–Crippen)-0.5384dimensionless
Molar refractivity (Wildman–Crippen)158.8864cm³/mol
Hydrogen-bond acceptors16count
Hydrogen-bond donors4count
Rotatable bonds (strict)8count
Heavy atoms47count
Heteroatoms21count
Rings6count
Aromatic rings2count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles2count
Aliphatic heterocycles4count
Saturated heterocycles3count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4231fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area271.3825Ų
Valence electrons248count
Radical electrons0count
Bertz complexity1,827.3031index
Balaban J1.0924index

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 Ceftobiprole Medocaril

Qualification and safety assessment of Ceftobiprole Medocaril

Explore toxicological qualification of Ceftobiprole Medocaril and ICH M7 mutagenic impurity assessment of Ceftobiprole Medocaril for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ceftobiprole Medocaril and acceptable intake and limit justification for Ceftobiprole Medocaril. 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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