Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Atorvastatin Related Compound H

Atorvastatin Related Compound H is listed in the pharmaceutical impurity collection under CAS 125995-03-1. Its represented structure has formula C33H33FN2O4 and a calculated molecular weight of 540.63 g/mol.

2D chemical structure

H O N F N O H O O ( R ) ( R )

Chemical identity

Catalog name
Atorvastatin Related Compound H
Common name
Atorvastatin Related Compound H
Chemical name
Not available
CAS
125995-03-1
SMILES
CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChI
InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
InChIKey
OUCSEDFVYPBLLF-KAYWLYCHSA-N
Associated API
atorvastatin | Atorvastatin

Record ID: A1811e46677ee

Computed properties

C33H33FN2O4 Molecular formula
540.635 g/molMolecular weight
540.2424 DaMonoisotopic exact mass
84.05 ŲTopological polar surface area
7.1775 Calculated LogP (Wildman–Crippen)
154.3566 cm³/molMolar refractivity (Wildman–Crippen)
4 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N 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 weight540.63588.57
Calculated LogP (Wildman–Crippen)7.177597.37
Topological polar surface area84.0561.31
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC33H33FN2O4dimensionless
Molecular weight540.635g/mol
Monoisotopic exact mass540.2424Da
Topological polar surface area84.05Ų
Calculated LogP (Wildman–Crippen)7.1775dimensionless
Molar refractivity (Wildman–Crippen)154.3566cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)8count
Heavy atoms40count
Heteroatoms7count
Rings5count
Aromatic rings4count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2727fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area232.9547Ų
Valence electrons206count
Radical electrons0count
Bertz complexity1,495.2098index
Balaban J1.75index

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 Atorvastatin Related Compound H

Qualification and safety assessment of Atorvastatin Related Compound H

Explore toxicological qualification of Atorvastatin Related Compound H and ICH M7 mutagenic impurity assessment of Atorvastatin Related Compound H for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Atorvastatin Related Compound H and acceptable intake and limit justification for Atorvastatin Related Compound H. 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.

Discuss an assessment for Atorvastatin Related Compound H

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