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API & reference standards

Fludrocortisone-d5

Fludrocortisone-d5 is listed in the API and reference-standard collection. Its represented structure has formula C21H29FO5 and a calculated molecular weight of 385.49 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Fludrocortisone-d5
Common name
Fludrocortisone-d5
Chemical name
Not available
CAS
Not available
SMILES
[2H]C1=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)C([2H])([2H])O)[C@@]4(C)C[C@H](O)[C@@]3(F)[C@@]2(C)CC([2H])([2H])C1=O
InChI
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15+,16-,18-,19-,20-,21+/m0/s1/i5D2,9D,11D2
InChIKey
AAXVEMMRQDVLJB-QNKIUUTBSA-N
Associated API
Fludrocortisone

Record ID: A366331ecab92

Computed properties

C21H29FO5 Molecular formula
385.4865 g/molMolecular weight
385.2313 DaMonoisotopic exact mass
94.83 ŲTopological polar surface area
1.8737 Calculated LogP (Wildman–Crippen)
95.4914 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 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F 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 weight385.486566.10
Calculated LogP (Wildman–Crippen)1.873740.16
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 formulaC21H29FO5dimensionless
Molecular weight385.4865g/mol
Monoisotopic exact mass385.2313Da
Topological polar surface area94.83Ų
Calculated LogP (Wildman–Crippen)1.8737dimensionless
Molar refractivity (Wildman–Crippen)95.4914cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors3count
Rotatable bonds (strict)2count
Heavy atoms27count
Heteroatoms6count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.8095fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms5count
Potential atom stereocenters7count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area165.2213Ų
Valence electrons150count
Radical electrons0count
Bertz complexity934.0314index
Balaban J1.8376index

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 Fludrocortisone-d5

PDE, HBEL and impurity assessment for Fludrocortisone-d5

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