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Pharmaceutical impurity

Clindamycin Palmitate Sulfoxide Hydrochloride

Clindamycin Palmitate Sulfoxide Hydrochloride is listed in the pharmaceutical impurity collection under CAS 2126928-92-3. Its represented structure has formula C34H64Cl2N2O7S and a calculated molecular weight of 715.87 g/mol.

2D chemical structure

O O O H O H N H O N C l O S O H C l ( R ) ( S ) ( R ) ( R ) ( S ) ( S ) ( R ) ( S ) ( R )

Chemical identity

Catalog name
Clindamycin Palmitate Sulfoxide Hydrochloride
Common name
Clindamycin Palmitate Sulfoxide Hydrochloride
Chemical name
[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfinyloxan-3-yl] hexadecanoate;hydrochloride
CAS
2126928-92-3
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1S(C)=O.Cl
InChI
InChI=1S/C34H63ClN2O7S.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)43-32-30(40)29(39)31(44-34(32)45(5)42)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4;/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41);1H/t24-,25+,26-,28+,29+,30-,31+,32+,34+,45?;/m0./s1
InChIKey
LOZNDBOPPCRFGL-DOSKGTRMSA-N
Associated API
Matrix - API Family Clindamycin Palmitate Hydrochloride

Record ID: Ae4ec506cbc45

Computed properties

C34H64Cl2N2O7S Molecular formula
715.866 g/molMolecular weight
714.3811 DaMonoisotopic exact mass
125.4 ŲTopological polar surface area
5.859 Calculated LogP (Wildman–Crippen)
188.8597 cm³/molMolar refractivity (Wildman–Crippen)
8 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. The SMILES contains 2 disconnected components. Calculations retain all represented components. 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 8 16 24 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O S 0 15 30 45 60 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 weight715.86695.28
Calculated LogP (Wildman–Crippen)5.85994.26
Topological polar surface area125.483.46
Hydrogen-bond acceptors887.87
Hydrogen-bond donors381.39
Rotatable bonds (strict)2298.99

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC34H64Cl2N2O7Sdimensionless
Molecular weight715.866g/mol
Monoisotopic exact mass714.3811Da
Topological polar surface area125.4Ų
Calculated LogP (Wildman–Crippen)5.859dimensionless
Molar refractivity (Wildman–Crippen)188.8597cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors3count
Rotatable bonds (strict)22count
Heavy atoms46count
Heteroatoms12count
Rings2count
Aromatic rings0count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.9412fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters10count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area292.0496Ų
Valence electrons272count
Radical electrons0count
Bertz complexity886.435index
Balaban J0index

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 Clindamycin Palmitate Sulfoxide Hydrochloride

Qualification and safety assessment of Clindamycin Palmitate Sulfoxide Hydrochloride

Explore toxicological qualification of Clindamycin Palmitate Sulfoxide Hydrochloride and ICH M7 mutagenic impurity assessment of Clindamycin Palmitate Sulfoxide Hydrochloride for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Clindamycin Palmitate Sulfoxide Hydrochloride and acceptable intake and limit justification for Clindamycin Palmitate Sulfoxide Hydrochloride. 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.

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