Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Raloxifene Dimer Impurity

Raloxifene Dimer Impurity is listed in the pharmaceutical impurity collection under CAS 618902-12-8. Its represented structure has formula C56H52N2O8S2 and a calculated molecular weight of 945.17 g/mol.

2D chemical structure

O O N O H S O H O O N O H S H O

Chemical identity

Catalog name
Raloxifene Dimer Impurity
Common name
Raloxifene Dimer Impurity
Chemical name
[6-hydroxy-7-[6-hydroxy-2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-7-yl]-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CAS
618902-12-8
SMILES
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c(-c3c(O)ccc4c(C(=O)c5ccc(OCCN6CCCCC6)cc5)c(-c5ccc(O)cc5)sc34)c(O)ccc12
InChI
InChI=1S/C56H52N2O8S2/c59-39-15-7-37(8-16-39)53-47(51(63)35-11-19-41(20-12-35)65-33-31-57-27-3-1-4-28-57)43-23-25-45(61)49(55(43)67-53)50-46(62)26-24-44-48(54(68-56(44)50)38-9-17-40(60)18-10-38)52(64)36-13-21-42(22-14-36)66-34-32-58-29-5-2-6-30-58/h7-26,59-62H,1-6,27-34H2
InChIKey
YRRTXEHIDQKSOF-UHFFFAOYSA-N
Associated API
Raloxifene Dimer

Record ID: Adbebfa4b9b83

Computed properties

C56H52N2O8S2 Molecular formula
945.172 g/molMolecular weight
944.3165 DaMonoisotopic exact mass
140 ŲTopological polar surface area
12.1308 Calculated LogP (Wildman–Crippen)
271.4962 cm³/molMolar refractivity (Wildman–Crippen)
12 countHydrogen-bond acceptors
4 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 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 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 weight945.17298.46
Calculated LogP (Wildman–Crippen)12.130899.77
Topological polar surface area14087.17
Hydrogen-bond acceptors1295.82
Hydrogen-bond donors489.70
Rotatable bonds (strict)1596.72

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC56H52N2O8S2dimensionless
Molecular weight945.172g/mol
Monoisotopic exact mass944.3165Da
Topological polar surface area140Ų
Calculated LogP (Wildman–Crippen)12.1308dimensionless
Molar refractivity (Wildman–Crippen)271.4962cm³/mol
Hydrogen-bond acceptors12count
Hydrogen-bond donors4count
Rotatable bonds (strict)15count
Heavy atoms68count
Heteroatoms12count
Rings10count
Aromatic rings8count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles2count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles6count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.25fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area402.4351Ų
Valence electrons346count
Radical electrons0count
Bertz complexity2,882.6928index
Balaban J1.0454index

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 Raloxifene Dimer Impurity

Qualification and safety assessment of Raloxifene Dimer Impurity

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

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

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