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Pharmaceutical impurity

Prednisolone D-Homo A derivative

Prednisolone D-Homo A derivative is listed in the pharmaceutical impurity collection under CAS 95615-71-7. Its represented structure has formula C21H29O8P and a calculated molecular weight of 440.43 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Prednisolone D-Homo A derivative
Common name
Prednisolone D-Homo A derivative
Chemical name
[(1S,4aS,4bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-10a,12a-dimethyl-2,8-dioxo-4,4a,4b,5,6,10b,11,12-octahydro-3H-chrysen-1-yl]methyl dihydrogen phosphate
CAS
95615-71-7
SMILES
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CCC(=O)[C@@]2(O)COP(=O)(O)O
InChI
InChI=1S/C21H29O8P/c1-19-8-7-13(22)9-12(19)3-4-14-15-5-6-17(24)21(25,11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h7-9,14-16,18,23,25H,3-6,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
VDOLADXQHJJIQS-VWUMJDOOSA-N

Record ID: Ab10c92db39df

Computed properties

C21H29O8P Molecular formula
440.429 g/molMolecular weight
440.16 DaMonoisotopic exact mass
141.36 ŲTopological polar surface area
1.6746 Calculated LogP (Wildman–Crippen)
105.9587 cm³/molMolar refractivity (Wildman–Crippen)
6 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 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H 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 weight440.42977.21
Calculated LogP (Wildman–Crippen)1.674636.56
Topological polar surface area141.3687.50
Hydrogen-bond acceptors675.83
Hydrogen-bond donors489.70
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H29O8Pdimensionless
Molecular weight440.429g/mol
Monoisotopic exact mass440.16Da
Topological polar surface area141.36Ų
Calculated LogP (Wildman–Crippen)1.6746dimensionless
Molar refractivity (Wildman–Crippen)105.9587cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors4count
Rotatable bonds (strict)3count
Heavy atoms30count
Heteroatoms9count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.7143fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters7count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area174.7987Ų
Valence electrons166count
Radical electrons0count
Bertz complexity889.4373index
Balaban J1.724index

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 D-Homo A derivative

Qualification and safety assessment of Prednisolone D-Homo A derivative

Explore toxicological qualification of Prednisolone D-Homo A derivative and ICH M7 mutagenic impurity assessment of Prednisolone D-Homo A derivative for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Prednisolone D-Homo A derivative and acceptable intake and limit justification for Prednisolone D-Homo A derivative. The relevant approach depends on the available evidence, exposure and duration of use.

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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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