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API & reference standards

Clobetasol-d5

Clobetasol-d5 is listed in the API and reference-standard collection. Its represented structure has formula C22H28ClFO4 and a calculated molecular weight of 415.94 g/mol.

2D chemical structure

2 H 2 H 2 H O H O 2 H 2 H C l O H F O H H ( S ) ( S ) ( S ) ( S ) ( S ) ( S ) ( R )

Chemical identity

Catalog name
Clobetasol-d5
Common name
Clobetasol-d5
Chemical name
Not available
CAS
Not available
SMILES
[2H]C1=C2C([2H])([2H])C[C@H]3[C@@H]4C[C@H](C)[C@@](O)(C(=O)C([2H])([2H])Cl)[C@@]4(C)C[C@H](O)[C@]3(F)C2(C)C=CC1=O
InChI
InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19?,20-,21-,22+/m0/s1/i4D2,9D,11D2
InChIKey
FCSHDIVRCWTZOX-NHDAWWSISA-N
Associated API
Clobetasol

Record ID: Aa1838484a9ea

Computed properties

C22H28ClFO4 Molecular formula
415.9435 g/molMolecular weight
415.1974 DaMonoisotopic exact mass
74.6 ŲTopological polar surface area
3.1422 Calculated LogP (Wildman–Crippen)
103.5786 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The structure contains 5 isotopically specified atoms. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl F 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 weight415.943572.86
Calculated LogP (Wildman–Crippen)3.142264.48
Topological polar surface area74.653.59
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H28ClFO4dimensionless
Molecular weight415.9435g/mol
Monoisotopic exact mass415.1974Da
Topological polar surface area74.6Ų
Calculated LogP (Wildman–Crippen)3.1422dimensionless
Molar refractivity (Wildman–Crippen)103.5786cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms28count
Heteroatoms6count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.7273fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms5count
Potential atom stereocenters8count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area176.4057Ų
Valence electrons154count
Radical electrons0count
Bertz complexity1,011.2355index
Balaban J1.9253index

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 Clobetasol-d5

PDE, HBEL and impurity assessment for Clobetasol-d5

For a substance-specific assessment, request a PDE report for Clobetasol-d5 or explore HBEL derivation for Clobetasol-d5. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Clobetasol-d5 and qualification of impurities related to Clobetasol-d5.

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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