Pharmaceutical impurity

Rosuvastatin EP Impurity J (Sodium Salt)

Rosuvastatin EP Impurity J (Sodium Salt) is listed in the pharmaceutical impurity collection. Its represented structure has formula C38H43F2N6NaO8S2 and a calculated molecular weight of 836.92 g/mol.

2D chemical structure

Chemical identity

Catalog name: Rosuvastatin EP Impurity J (Sodium Salt)
Common name: Rosuvastatin EP Impurity J (Sodium Salt)
Chemical name: sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CAS: Not available
SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/S(=O)(=O)N(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)n1.[Na+]
InChI: InChI=1S/C38H44F2N6O8S2.Na/c1-22(2)33-30(17-16-28(47)20-29(48)21-32(49)50)35(24-8-12-26(39)13-9-24)44-38(42-33)46(6)56(53,54)19-18-31-34(23(3)4)41-37(45(5)55(7,51)52)43-36(31)25-10-14-27(40)15-11-25;/h8-19,22-23,28-29,47-48H,20-21H2,1-7H3,(H,49,50);/q;+1/p-1/b17-16+,19-18+;/t28-,29-;/m1./s1
InChIKey: QHECUZBEYFXGFF-KUGHEZAXSA-M
Associated API: Rosuvastatin

Record ID: A2ccf5e3aa8cc

Computed properties

C38H43F2N6NaO8S2 Molecular formula

836.916 g/molMolecular weight

836.245 DaMonoisotopic exact mass

206.91 Å²Topological polar surface area

1.2274 Calculated LogP (Wildman–Crippen)

207.9222 cm³/molMolar refractivity (Wildman–Crippen)

12 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	836.916	97.42
Calculated LogP (Wildman–Crippen)	1.2274	28.89
Topological polar surface area	206.91	95.80
Hydrogen-bond acceptors	12	95.82
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	16	97.34

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C38H43F2N6NaO8S2	dimensionless
Molecular weight	836.916	g/mol
Monoisotopic exact mass	836.245	Da
Topological polar surface area	206.91	Å²
Calculated LogP (Wildman–Crippen)	1.2274	dimensionless
Molar refractivity (Wildman–Crippen)	207.9222	cm³/mol
Hydrogen-bond acceptors	12	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	16	count
Heavy atoms	57	count
Heteroatoms	19	count
Rings	4	count
Aromatic rings	4	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	2	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.3421	fraction
Formal charge	0	e
Disconnected components	2	count
Isotopically specified atoms	0	count
Potential atom stereocenters	2	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	353.0009	Å²
Valence electrons	300	count
Radical electrons	0	count
Bertz complexity	2,346.4308	index
Balaban J	0	index

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 Rosuvastatin EP Impurity J (Sodium Salt)

Qualification and safety assessment of Rosuvastatin EP Impurity J (Sodium Salt)

Explore toxicological qualification of Rosuvastatin EP Impurity J (Sodium Salt) and ICH M7 mutagenic impurity assessment of Rosuvastatin EP Impurity J (Sodium Salt) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Rosuvastatin EP Impurity J (Sodium Salt) and acceptable intake and limit justification for Rosuvastatin EP Impurity J (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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