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API & reference standards

Beclomethasone-d5

Beclomethasone-d5 is listed in the API and reference-standard collection under CAS 1263143-48-1. Its represented structure has formula C22H29ClO5 and a calculated molecular weight of 413.95 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Beclomethasone-d5
Common name
Beclomethasone-d5
Chemical name
Not available
CAS
1263143-48-1
SMILES
[2H]C1=C2C([2H])([2H])C[C@H]3[C@@H]4C[C@H](C)[C@](O)(C(=O)C([2H])([2H])O)[C@@]4(C)C[C@H](O)[C@]3(Cl)[C@@]2(C)C=CC1=O
InChI
InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1/i4D2,9D,11D2
InChIKey
NBMKJKDGKREAPL-PAEDUFRWSA-N
Associated API
Beclomethasone Dipropionate

Record ID: A4656346a4b6e

Computed properties

C22H29ClO5 Molecular formula
413.9525 g/molMolecular weight
413.2017 DaMonoisotopic exact mass
94.83 ŲTopological polar surface area
2.165 Calculated LogP (Wildman–Crippen)
104.6894 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
3 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.

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 H O 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 weight413.952572.35
Calculated LogP (Wildman–Crippen)2.16545.63
Topological polar surface area94.8368.83
Hydrogen-bond acceptors565.12
Hydrogen-bond donors381.39
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H29ClO5dimensionless
Molecular weight413.9525g/mol
Monoisotopic exact mass413.2017Da
Topological polar surface area94.83Ų
Calculated LogP (Wildman–Crippen)2.165dimensionless
Molar refractivity (Wildman–Crippen)104.6894cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors3count
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 stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area177.0344Ų
Valence electrons154count
Radical electrons0count
Bertz complexity1,007.6258index
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 Beclomethasone-d5

PDE, HBEL and impurity assessment for Beclomethasone-d5

For a substance-specific assessment, request a PDE report for Beclomethasone-d5 or explore HBEL derivation for Beclomethasone-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 Beclomethasone-d5 and qualification of impurities related to Beclomethasone-d5.

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.

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