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Pharmaceutical impurity

Eribulin Related Compound 15

Eribulin Related Compound 15 is listed in the pharmaceutical impurity collection under CAS 1808153-90-3. Its represented structure has formula C30H54O7SSi2 and a calculated molecular weight of 614.99 g/mol.

2D chemical structure

O S O O O O O S i O S i ( R ) ( S ) ( S ) ( R ) ( S )

Chemical identity

Catalog name
Eribulin Related Compound 15
Common name
Eribulin Related Compound 15
Chemical name
2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]acetaldehyde
CAS
1808153-90-3
SMILES
CO[C@@H]1[C@@H](CS(=O)(=O)c2ccc(C)cc2)[C@H](CC=O)O[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C30H54O7SSi2/c1-22-13-15-24(16-14-22)38(32,33)21-25-26(17-18-31)36-27(28(25)34-8)19-23(37-40(11,12)30(5,6)7)20-35-39(9,10)29(2,3)4/h13-16,18,23,25-28H,17,19-21H2,1-12H3/t23-,25-,26-,27+,28+/m0/s1
InChIKey
KOLNCCOWEPGLNP-GRPMBEMWSA-N
Associated API
Eribulin

Record ID: A2efb776b930e

Computed properties

C30H54O7SSi2 Molecular formula
614.994 g/molMolecular weight
614.3129 DaMonoisotopic exact mass
88.13 ŲTopological polar surface area
6.5586 Calculated LogP (Wildman–Crippen)
166.6968 cm³/molMolar refractivity (Wildman–Crippen)
7 countHydrogen-bond acceptors
0 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 S Si 0 15 30 45 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 weight614.99492.56
Calculated LogP (Wildman–Crippen)6.558696.28
Topological polar surface area88.1364.16
Hydrogen-bond acceptors783.12
Hydrogen-bond donors011.28
Rotatable bonds (strict)1394.96

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC30H54O7SSi2dimensionless
Molecular weight614.994g/mol
Monoisotopic exact mass614.3129Da
Topological polar surface area88.13Ų
Calculated LogP (Wildman–Crippen)6.5586dimensionless
Molar refractivity (Wildman–Crippen)166.6968cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors0count
Rotatable bonds (strict)13count
Heavy atoms40count
Heteroatoms10count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.7667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters5count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area245.4339Ų
Valence electrons230count
Radical electrons0count
Bertz complexity1,072.7598index
Balaban J2.3598index

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 Eribulin Related Compound 15

Qualification and safety assessment of Eribulin Related Compound 15

Explore toxicological qualification of Eribulin Related Compound 15 and ICH M7 mutagenic impurity assessment of Eribulin Related Compound 15 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Eribulin Related Compound 15 and acceptable intake and limit justification for Eribulin Related Compound 15. 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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