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Pharmaceutical impurity

Cholesteryl Acetate Dibromide (Mixture of Diastereomers)

Cholesteryl Acetate Dibromide (Mixture of Diastereomers) is listed in the pharmaceutical impurity collection under CAS 514-50-1. Its represented structure has formula C29H48Br2O2 and a calculated molecular weight of 588.51 g/mol.

2D chemical structure

O O B r B r H H H ( S ) ( R ) ( S ) ( R ) ( R ) ( R ) ( S ) ( S )

Chemical identity

Catalog name
Cholesteryl Acetate Dibromide (Mixture of Diastereomers)
Common name
Cholesteryl Acetate Dibromide (Mixture of Diastereomers)
Chemical name
Not available
CAS
514-50-1
SMILES
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC(Br)C2(Br)C1
InChI
InChI=1S/C29H48Br2O2/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(30)29(31)17-21(33-20(4)32)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26?,27-,28-,29?/m1/s1
InChIKey
ISLUIHYFJMYECW-SHLFAZGESA-N

Record ID: A07d885307c53

Computed properties

C29H48Br2O2 Molecular formula
588.509 g/molMolecular weight
586.2021 DaMonoisotopic exact mass
26.3 ŲTopological polar surface area
8.9303 Calculated LogP (Wildman–Crippen)
144.89 cm³/molMolar refractivity (Wildman–Crippen)
2 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. 2 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 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

Br C H O 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 weight588.50991.33
Calculated LogP (Wildman–Crippen)8.930398.95
Topological polar surface area26.310.80
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC29H48Br2O2dimensionless
Molecular weight588.509g/mol
Monoisotopic exact mass586.2021Da
Topological polar surface area26.3Ų
Calculated LogP (Wildman–Crippen)8.9303dimensionless
Molar refractivity (Wildman–Crippen)144.89cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)6count
Heavy atoms33count
Heteroatoms4count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings4count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.9655fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters10count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area219.9445Ų
Valence electrons190count
Radical electrons0count
Bertz complexity724.4104index
Balaban J1.513index

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 Cholesteryl Acetate Dibromide (Mixture of Diastereomers)

Qualification and safety assessment of Cholesteryl Acetate Dibromide (Mixture of Diastereomers)

Explore toxicological qualification of Cholesteryl Acetate Dibromide (Mixture of Diastereomers) and ICH M7 mutagenic impurity assessment of Cholesteryl Acetate Dibromide (Mixture of Diastereomers) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Cholesteryl Acetate Dibromide (Mixture of Diastereomers) and acceptable intake and limit justification for Cholesteryl Acetate Dibromide (Mixture of Diastereomers). 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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