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Pharmaceutical impurity

Eliglustat Hemitartrate

Eliglustat Hemitartrate is listed in the pharmaceutical impurity collection under CAS 928659-70-5. Its represented structure has formula C50H78N4O14 and a calculated molecular weight of 959.19 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Eliglustat Hemitartrate
Common name
Eliglustat Hemitartrate
Chemical name
Not available
CAS
928659-70-5
SMILES
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI
InChI=1S/2C23H36N2O4.C4H6O6/c2*1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20;5-1(3(7)8)2(6)4(9)10/h2*10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t2*19-,23-;1-,2-/m111/s1
InChIKey
KUBARPMUNHKBIQ-VTHUDJRQSA-N

Record ID: Afd07c017ae47

Computed properties

C50H78N4O14 Molecular formula
959.188 g/molMolecular weight
958.5515 DaMonoisotopic exact mass
257.12 ŲTopological polar surface area
4.742 Calculated LogP (Wildman–Crippen)
254.0302 cm³/molMolar refractivity (Wildman–Crippen)
14 countHydrogen-bond acceptors
8 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 3 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 8 16 24 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 20 40 60 80 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 weight959.18898.56
Calculated LogP (Wildman–Crippen)4.74287.34
Topological polar surface area257.1297.84
Hydrogen-bond acceptors1497.42
Hydrogen-bond donors898.12
Rotatable bonds (strict)2599.29

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC50H78N4O14dimensionless
Molecular weight959.188g/mol
Monoisotopic exact mass958.5515Da
Topological polar surface area257.12Ų
Calculated LogP (Wildman–Crippen)4.742dimensionless
Molar refractivity (Wildman–Crippen)254.0302cm³/mol
Hydrogen-bond acceptors14count
Hydrogen-bond donors8count
Rotatable bonds (strict)25count
Heavy atoms68count
Heteroatoms18count
Rings6count
Aromatic rings2count
Aliphatic rings4count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles4count
Saturated heterocycles2count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.68fraction
Formal charge0e
Disconnected components3count
Isotopically specified atoms0count
Potential atom stereocenters6count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area400.8297Ų
Valence electrons382count
Radical electrons0count
Bertz complexity1,694.5554index
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 Eliglustat Hemitartrate

Qualification and safety assessment of Eliglustat Hemitartrate

Explore toxicological qualification of Eliglustat Hemitartrate and ICH M7 mutagenic impurity assessment of Eliglustat Hemitartrate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Eliglustat Hemitartrate and acceptable intake and limit justification for Eliglustat Hemitartrate. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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 Eliglustat Hemitartrate

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