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Pharmaceutical impurity

Fulvestrant EP Impurity A

Fulvestrant EP Impurity A is listed in the pharmaceutical impurity collection under CAS 407577-53-1. Its represented structure has formula C32H47F5O3S and a calculated molecular weight of 606.78 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Fulvestrant EP Impurity A
Common name
Fulvestrant EP Impurity A
Chemical name
(7S,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CAS
407577-53-1
SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChI
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26+,27-,28-,29+,30-,41?/m0/s1
InChIKey
VWUXBMIQPBEWFH-MSCODYEVSA-N
Associated API
Fulvestrant

Record ID: Ab116805206ec

Computed properties

C32H47F5O3S Molecular formula
606.782 g/molMolecular weight
606.3166 DaMonoisotopic exact mass
57.53 ŲTopological polar surface area
8.6826 Calculated LogP (Wildman–Crippen)
152.652 cm³/molMolar refractivity (Wildman–Crippen)
3 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. 1 potential atom stereocenters have unspecified configuration.

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 F H O S 0 10 20 30 40 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 weight606.78292.19
Calculated LogP (Wildman–Crippen)8.682698.78
Topological polar surface area57.5338.00
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)1495.92

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC32H47F5O3Sdimensionless
Molecular weight606.782g/mol
Monoisotopic exact mass606.3166Da
Topological polar surface area57.53Ų
Calculated LogP (Wildman–Crippen)8.6826dimensionless
Molar refractivity (Wildman–Crippen)152.652cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)14count
Heavy atoms41count
Heteroatoms9count
Rings4count
Aromatic rings1count
Aliphatic rings3count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles3count
Fraction of sp³ carbon atoms0.8125fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters7count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area243.6928Ų
Valence electrons234count
Radical electrons0count
Bertz complexity1,031.0761index
Balaban J1.1506index

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 Fulvestrant EP Impurity A

Qualification and safety assessment of Fulvestrant EP Impurity A

Explore toxicological qualification of Fulvestrant EP Impurity A and ICH M7 mutagenic impurity assessment of Fulvestrant EP Impurity A for evaluation of this impurity in its pharmaceutical context.

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

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