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Pharmaceutical impurity

ent-Rosuvastatin Sodium Salt

ent-Rosuvastatin Sodium Salt is listed in the pharmaceutical impurity collection. Its represented structure has formula C22H27FN3NaO6S and a calculated molecular weight of 503.53 g/mol.

2D chemical structure

N N S O O N F O H O H O O - N a + ( R ) ( S ) ( E )

Chemical identity

Catalog name
ent-Rosuvastatin Sodium Salt
Common name
ent-Rosuvastatin Sodium Salt
Chemical name
Not available
CAS
Not available
SMILES
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)[O-].[Na+]
InChI
InChI=1S/C22H28FN3O6S.Na/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;+1/p-1/b10-9+;/t16-,17-;/m0./s1
InChIKey
RGEBGDYYHAFODH-ZSVJWCLNSA-M
Associated API
Rosuvastatin Sodium Salt

Record ID: A088a29f8e709

Computed properties

C22H27FN3NaO6S Molecular formula
503.528 g/molMolecular weight
503.1502 DaMonoisotopic exact mass
143.75 ŲTopological polar surface area
-1.929 Calculated LogP (Wildman–Crippen)
120.0504 cm³/molMolar refractivity (Wildman–Crippen)
8 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. The SMILES contains 2 disconnected components. Calculations retain all represented components.

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 N Na O S 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 weight503.52885.41
Calculated LogP (Wildman–Crippen)-1.9294.38
Topological polar surface area143.7587.97
Hydrogen-bond acceptors887.87
Hydrogen-bond donors264.87
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H27FN3NaO6Sdimensionless
Molecular weight503.528g/mol
Monoisotopic exact mass503.1502Da
Topological polar surface area143.75Ų
Calculated LogP (Wildman–Crippen)-1.929dimensionless
Molar refractivity (Wildman–Crippen)120.0504cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors2count
Rotatable bonds (strict)10count
Heavy atoms34count
Heteroatoms12count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4091fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area220.2613Ų
Valence electrons180count
Radical electrons0count
Bertz complexity1,126.205index
Balaban J0index

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 ent-Rosuvastatin Sodium Salt

Qualification and safety assessment of ent-Rosuvastatin Sodium Salt

Explore toxicological qualification of ent-Rosuvastatin Sodium Salt and ICH M7 mutagenic impurity assessment of ent-Rosuvastatin Sodium Salt for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for ent-Rosuvastatin Sodium Salt and acceptable intake and limit justification for ent-Rosuvastatin Sodium Salt. 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.

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