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Pharmaceutical impurity

Prednisone Impurity 29

Prednisone Impurity 29 is listed in the pharmaceutical impurity collection under CAS 387-65-5. Its represented structure has formula C22H32O5 and a calculated molecular weight of 376.49 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Prednisone Impurity 29
Common name
Prednisone Impurity 29
Chemical name
(6S,8S,9S,10R,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CAS
387-65-5
SMILES
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)[C@H](O)CO)[C@@]2(C)C=CC(=O)C=C12
InChI
InChI=1S/C22H32O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17-19,23,25-27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,18+,19+,20-,21-,22-/m0/s1
InChIKey
GXALFBTWPDTDIR-BRBLPNDGSA-N
Associated API
Prednisone

Record ID: A67dd4f0817c6

Computed properties

C22H32O5 Molecular formula
376.493 g/molMolecular weight
376.225 DaMonoisotopic exact mass
97.99 ŲTopological polar surface area
1.5954 Calculated LogP (Wildman–Crippen)
100.5952 cm³/molMolar refractivity (Wildman–Crippen)
5 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 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 8 16 24 32 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 weight376.49364.10
Calculated LogP (Wildman–Crippen)1.595435.14
Topological polar surface area97.9970.82
Hydrogen-bond acceptors565.12
Hydrogen-bond donors489.70
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H32O5dimensionless
Molecular weight376.493g/mol
Monoisotopic exact mass376.225Da
Topological polar surface area97.99Ų
Calculated LogP (Wildman–Crippen)1.5954dimensionless
Molar refractivity (Wildman–Crippen)100.5952cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors4count
Rotatable bonds (strict)2count
Heavy atoms27count
Heteroatoms5count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.7727fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters9count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area160.339Ų
Valence electrons150count
Radical electrons0count
Bertz complexity713.4917index
Balaban J1.7699index

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 Prednisone Impurity 29

Qualification and safety assessment of Prednisone Impurity 29

Explore toxicological qualification of Prednisone Impurity 29 and ICH M7 mutagenic impurity assessment of Prednisone Impurity 29 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Prednisone Impurity 29 and acceptable intake and limit justification for Prednisone Impurity 29. 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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