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API & reference standards

Flunisolide

Flunisolide is listed in the API and reference-standard collection. Its represented structure has formula C24H31FO6 and a calculated molecular weight of 434.50 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Flunisolide
Common name
Flunisolide
Chemical name
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CAS
Not available
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@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChI
InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
InChIKey
XSFJVAJPIHIPKU-XWCQMRHXSA-N

Record ID: A416c40e510ee

Computed properties

C24H31FO6 Molecular formula
434.504 g/molMolecular weight
434.2105 DaMonoisotopic exact mass
93.06 ŲTopological polar surface area
2.2747 Calculated LogP (Wildman–Crippen)
108.5286 cm³/molMolar refractivity (Wildman–Crippen)
6 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 8 16 24 32 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 weight434.50476.28
Calculated LogP (Wildman–Crippen)2.274747.66
Topological polar surface area93.0667.84
Hydrogen-bond acceptors675.83
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H31FO6dimensionless
Molecular weight434.504g/mol
Monoisotopic exact mass434.2105Da
Topological polar surface area93.06Ų
Calculated LogP (Wildman–Crippen)2.2747dimensionless
Molar refractivity (Wildman–Crippen)108.5286cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms31count
Heteroatoms7count
Rings5count
Aromatic rings0count
Aliphatic rings5count
Saturated rings4count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.75fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters9count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area181.0287Ų
Valence electrons170count
Radical electrons0count
Bertz complexity909.7456index
Balaban J1.6157index

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 Flunisolide

PDE, HBEL and impurity assessment for Flunisolide

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

For pharmaceutical development, explore prediction of degradation products of Flunisolide and qualification of impurities related to Flunisolide.

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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