Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-3-oxoandrosta-1,4-diene-17-carboxylic Acid

(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-3-oxoandrosta-1,4-diene-17-carboxylic Acid is listed in the pharmaceutical impurity collection under CAS 65751-34-0. Its represented structure has formula C23H28F2O6 and a calculated molecular weight of 438.47 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-3-oxoandrosta-1,4-diene-17-carboxylic Acid
Common name
Not available
Chemical name
(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-3-oxoandrosta-1,4-diene-17-carboxylic Acid
CAS
65751-34-0
SMILES
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)O)O1
InChI
InChI=1S/C23H28F2O6/c1-19(2)30-17-9-12-13-8-15(24)14-7-11(26)5-6-20(14,3)22(13,25)16(27)10-21(12,4)23(17,31-19)18(28)29/h5-7,12-13,15-17,27H,8-10H2,1-4H3,(H,28,29)/t12-,13-,15-,16-,17+,20-,21-,22-,23-/m0/s1
InChIKey
NURGGCFNQHBYEW-QXWOZTMISA-N
Associated API
Fluocinolone acetonide

Record ID: Aefc04af65a32

Computed properties

C23H28F2O6 Molecular formula
438.467 g/molMolecular weight
438.1854 DaMonoisotopic exact mass
93.06 ŲTopological polar surface area
2.89 Calculated LogP (Wildman–Crippen)
104.4206 cm³/molMolar refractivity (Wildman–Crippen)
5 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.

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 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 weight438.46776.95
Calculated LogP (Wildman–Crippen)2.8959.63
Topological polar surface area93.0667.84
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC23H28F2O6dimensionless
Molecular weight438.467g/mol
Monoisotopic exact mass438.1854Da
Topological polar surface area93.06Ų
Calculated LogP (Wildman–Crippen)2.89dimensionless
Molar refractivity (Wildman–Crippen)104.4206cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)1count
Heavy atoms31count
Heteroatoms8count
Rings5count
Aromatic rings0count
Aliphatic rings5count
Saturated rings4count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.7391fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters9count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area178.8293Ų
Valence electrons170count
Radical electrons0count
Bertz complexity944.3512index
Balaban J1.6603index

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 (6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-3-oxoandrosta-1,4-diene-17-carboxylic Acid

Qualification and safety assessment of (6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-3-oxoandrosta-1,4-diene-17-carboxylic Acid

Explore toxicological qualification of (6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-3-oxoandrosta-1,4-diene-17-carboxylic Acid and ICH M7 mutagenic impurity assessment of (6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-3-oxoandrosta-1,4-diene-17-carboxylic Acid for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for (6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-3-oxoandrosta-1,4-diene-17-carboxylic Acid and acceptable intake and limit justification for (6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-3-oxoandrosta-1,4-diene-17-carboxylic Acid. 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 (6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-3-oxoandrosta-1,4-diene-17-carboxylic Acid

Explore Altox services and software through the Altox Pharma-Hub.