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Pharmaceutical impurity

Adapalene Related Compound D

Adapalene Related Compound D is listed in the pharmaceutical impurity collection under CAS 932033-57-3. Its represented structure has formula C34H42O2 and a calculated molecular weight of 482.71 g/mol.

2D chemical structure

O O

Chemical identity

Catalog name
Adapalene Related Compound D
Common name
Adapalene Related Compound D
Chemical name
Not available
CAS
932033-57-3
SMILES
COc1ccc(-c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1C12CC3CC(CC(C3)C1)C2
InChI
InChI=1S/C34H42O2/c1-35-31-5-3-27(13-29(31)33-15-21-7-22(16-33)9-23(8-21)17-33)28-4-6-32(36-2)30(14-28)34-18-24-10-25(19-34)12-26(11-24)20-34/h3-6,13-14,21-26H,7-12,15-20H2,1-2H3
InChIKey
SDMSVURKQNRAEU-UHFFFAOYSA-N
Associated API
adapalene | Adapalene

Record ID: A50a1a2040f02

Computed properties

C34H42O2 Molecular formula
482.708 g/molMolecular weight
482.3185 DaMonoisotopic exact mass
18.46 ŲTopological polar surface area
8.3064 Calculated LogP (Wildman–Crippen)
144.682 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
0 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 10 20 30 40 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 weight482.70883.32
Calculated LogP (Wildman–Crippen)8.306498.48
Topological polar surface area18.465.77
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC34H42O2dimensionless
Molecular weight482.708g/mol
Monoisotopic exact mass482.3185Da
Topological polar surface area18.46Ų
Calculated LogP (Wildman–Crippen)8.3064dimensionless
Molar refractivity (Wildman–Crippen)144.682cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)5count
Heavy atoms36count
Heteroatoms2count
Rings10count
Aromatic rings2count
Aliphatic rings8count
Saturated rings8count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles8count
Fraction of sp³ carbon atoms0.6471fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms8count
Labute approximate surface area216.7093Ų
Valence electrons190count
Radical electrons0count
Bertz complexity1,027.5948index
Balaban J1.2132index

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 Adapalene Related Compound D

Qualification and safety assessment of Adapalene Related Compound D

Explore toxicological qualification of Adapalene Related Compound D and ICH M7 mutagenic impurity assessment of Adapalene Related Compound D for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Adapalene Related Compound D and acceptable intake and limit justification for Adapalene Related Compound D. 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 Adapalene Related Compound D

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