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Pharmaceutical impurity

Doripenem Impurity 6

Doripenem Impurity 6 is listed in the pharmaceutical impurity collection under CAS 90776-59-3. Its represented structure has formula C29H27N2O10P and a calculated molecular weight of 594.51 g/mol.

2D chemical structure

O H O N O O N + O O - O P O O O H ( R ) ( S ) ( R ) ( R )

Chemical identity

Catalog name
Doripenem Impurity 6
Common name
Doripenem Impurity 6
Chemical name
(4-nitrophenyl)methyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CAS
90776-59-3
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)[C@H]12
InChI
InChI=1S/C29H27N2O10P/c1-18-25-24(19(2)32)28(33)30(25)26(29(34)38-17-20-13-15-21(16-14-20)31(35)36)27(18)41-42(37,39-22-9-5-3-6-10-22)40-23-11-7-4-8-12-23/h3-16,18-19,24-25,32H,17H2,1-2H3/t18-,19-,24-,25-/m1/s1
InChIKey
STULDTCHQXVRIX-PIYXRGFCSA-N
Associated API
Doripenem

Record ID: Ae434efa9e0b2

Computed properties

C29H27N2O10P Molecular formula
594.513 g/molMolecular weight
594.1403 DaMonoisotopic exact mass
154.74 ŲTopological polar surface area
4.9898 Calculated LogP (Wildman–Crippen)
147.7187 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
1 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 P 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 weight594.51391.59
Calculated LogP (Wildman–Crippen)4.989889.53
Topological polar surface area154.7490.04
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors138.08
Rotatable bonds (strict)1191.78

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC29H27N2O10Pdimensionless
Molecular weight594.513g/mol
Monoisotopic exact mass594.1403Da
Topological polar surface area154.74Ų
Calculated LogP (Wildman–Crippen)4.9898dimensionless
Molar refractivity (Wildman–Crippen)147.7187cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors1count
Rotatable bonds (strict)11count
Heavy atoms42count
Heteroatoms13count
Rings5count
Aromatic rings3count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2414fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area240.3926Ų
Valence electrons218count
Radical electrons0count
Bertz complexity1,514.7438index
Balaban J1.4806index

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 Doripenem Impurity 6

Qualification and safety assessment of Doripenem Impurity 6

Explore toxicological qualification of Doripenem Impurity 6 and ICH M7 mutagenic impurity assessment of Doripenem Impurity 6 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Doripenem Impurity 6 and acceptable intake and limit justification for Doripenem Impurity 6. 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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