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Pharmaceutical impurity

Prednisolone Impurity 35

Prednisolone Impurity 35 is listed in the pharmaceutical impurity collection under CAS 898-84-0. Its represented structure has formula C19H24O3 and a calculated molecular weight of 300.40 g/mol.

2D chemical structure

O O H O H H H ( R ) ( S ) ( S ) ( S ) ( S ) ( S )

Chemical identity

Catalog name
Prednisolone Impurity 35
Common name
Prednisolone Impurity 35
Chemical name
(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CAS
898-84-0
SMILES
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12
InChI
InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
InChIKey
ZHOLUHXKCIXGSR-KCZNZURUSA-N
Associated API
Prednisolone

Record ID: A1504ece03a46

Computed properties

C19H24O3 Molecular formula
300.398 g/molMolecular weight
300.1725 DaMonoisotopic exact mass
54.37 ŲTopological polar surface area
2.8342 Calculated LogP (Wildman–Crippen)
83.0128 cm³/molMolar refractivity (Wildman–Crippen)
3 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 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 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 weight300.39844.45
Calculated LogP (Wildman–Crippen)2.834258.49
Topological polar surface area54.3735.22
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H24O3dimensionless
Molecular weight300.398g/mol
Monoisotopic exact mass300.1725Da
Topological polar surface area54.37Ų
Calculated LogP (Wildman–Crippen)2.8342dimensionless
Molar refractivity (Wildman–Crippen)83.0128cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)0count
Heavy atoms22count
Heteroatoms3count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.6842fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters6count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area131.023Ų
Valence electrons118count
Radical electrons0count
Bertz complexity616.1698index
Balaban J1.771index

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 Prednisolone Impurity 35

Qualification and safety assessment of Prednisolone Impurity 35

Explore toxicological qualification of Prednisolone Impurity 35 and ICH M7 mutagenic impurity assessment of Prednisolone Impurity 35 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Prednisolone Impurity 35 and acceptable intake and limit justification for Prednisolone Impurity 35. 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.

Discuss an assessment for Prednisolone Impurity 35

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