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Pharmaceutical impurity

Etoposide Impurity C

Etoposide Impurity C is listed in the pharmaceutical impurity collection under CAS 100007-53-2. Its represented structure has formula C29H32O13 and a calculated molecular weight of 588.56 g/mol.

2D chemical structure

O O O O O O H O H O O O O O H O H H H H ( R ) ( S ) ( S ) ( R ) ( R ) ( S ) ( R ) ( R ) ( R ) ( R )

Chemical identity

Catalog name
Etoposide Impurity C
Common name
Etoposide Impurity C
Chemical name
Not available
CAS
100007-53-2
SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChI
InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29-/m1/s1
InChIKey
VJJPUSNTGOMMGY-LMSDHMSKSA-N
Associated API
Etoposide

Record ID: Abf0141dcf1b6

Computed properties

C29H32O13 Molecular formula
588.562 g/molMolecular weight
588.1843 DaMonoisotopic exact mass
160.83 ŲTopological polar surface area
1.3386 Calculated LogP (Wildman–Crippen)
138.3454 cm³/molMolar refractivity (Wildman–Crippen)
13 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.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H 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 weight588.56291.34
Calculated LogP (Wildman–Crippen)1.338630.74
Topological polar surface area160.8390.94
Hydrogen-bond acceptors1396.65
Hydrogen-bond donors381.39
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC29H32O13dimensionless
Molecular weight588.562g/mol
Monoisotopic exact mass588.1843Da
Topological polar surface area160.83Ų
Calculated LogP (Wildman–Crippen)1.3386dimensionless
Molar refractivity (Wildman–Crippen)138.3454cm³/mol
Hydrogen-bond acceptors13count
Hydrogen-bond donors3count
Rotatable bonds (strict)5count
Heavy atoms42count
Heteroatoms13count
Rings7count
Aromatic rings2count
Aliphatic rings5count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles4count
Saturated heterocycles3count
Aromatic carbocycles2count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.5517fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters10count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area240.2295Ų
Valence electrons226count
Radical electrons0count
Bertz complexity1,352.5326index
Balaban J1.3182index

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 Etoposide Impurity C

Qualification and safety assessment of Etoposide Impurity C

Explore toxicological qualification of Etoposide Impurity C and ICH M7 mutagenic impurity assessment of Etoposide Impurity C for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Etoposide Impurity C and acceptable intake and limit justification for Etoposide Impurity C. 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 Etoposide Impurity C

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