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Database / Pharmaceutical impurity

Pharmaceutical impurity

6-Ketodexamethasone

6-Ketodexamethasone is listed in the pharmaceutical impurity collection. Its represented structure has formula C22H27FO6 and a calculated molecular weight of 406.45 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
6-Ketodexamethasone
Common name
6-Ketodexamethasone
Chemical name
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthrene-3,6-dione
CAS
Not available
SMILES
C[C@@H]1C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChI
InChI=1S/C22H27FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,11,13-14,17,24,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,17+,19+,20+,21+,22+/m1/s1
InChIKey
NBDQTCDZBJJKSK-NQHHYMIKSA-N
Associated API
Dexamethasone

Record ID: Ae12518e439a7

Computed properties

C22H27FO6 Molecular formula
406.45 g/molMolecular weight
406.1792 DaMonoisotopic exact mass
111.9 ŲTopological polar surface area
1.0747 Calculated LogP (Wildman–Crippen)
100.3344 cm³/molMolar refractivity (Wildman–Crippen)
6 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.

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 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 weight406.4570.83
Calculated LogP (Wildman–Crippen)1.074726.35
Topological polar surface area111.978.27
Hydrogen-bond acceptors675.83
Hydrogen-bond donors381.39
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H27FO6dimensionless
Molecular weight406.45g/mol
Monoisotopic exact mass406.1792Da
Topological polar surface area111.9Ų
Calculated LogP (Wildman–Crippen)1.0747dimensionless
Molar refractivity (Wildman–Crippen)100.3344cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors3count
Rotatable bonds (strict)2count
Heavy atoms29count
Heteroatoms7count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.6818fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters8count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area168.0333Ų
Valence electrons158count
Radical electrons0count
Bertz complexity878.5283index
Balaban J1.8818index

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 6-Ketodexamethasone

Qualification and safety assessment of 6-Ketodexamethasone

Explore toxicological qualification of 6-Ketodexamethasone and ICH M7 mutagenic impurity assessment of 6-Ketodexamethasone for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 6-Ketodexamethasone and acceptable intake and limit justification for 6-Ketodexamethasone. 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.

Discuss an assessment for 6-Ketodexamethasone

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