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Pharmaceutical impurity

7-Epiclindamycin 2-Phosphate (>90%)

7-Epiclindamycin 2-Phosphate (>90%) is listed in the pharmaceutical impurity collection under CAS 620181-05-7. Its represented structure has formula C18H34ClN2O8PS and a calculated molecular weight of 504.97 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
7-Epiclindamycin 2-Phosphate (>90%)
Common name
7-Epiclindamycin 2-Phosphate (>90%)
Chemical name
[(2R,3R,4S,5R,6R)-6-[(1S,2R)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate
CAS
620181-05-7
SMILES
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)N(C)C1
InChI
InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10-,11+,12-,13-,14+,15-,16-,18-/m1/s1
InChIKey
UFUVLHLTWXBHGZ-AVENPWRCSA-N

Record ID: Ab1ffabbdd572

Computed properties

C18H34ClN2O8PS Molecular formula
504.97 g/molMolecular weight
504.1462 DaMonoisotopic exact mass
148.79 ŲTopological polar surface area
0.5065 Calculated LogP (Wildman–Crippen)
117.7854 cm³/molMolar refractivity (Wildman–Crippen)
8 countHydrogen-bond acceptors
5 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 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O P S 0 8 16 24 32 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 weight504.9785.60
Calculated LogP (Wildman–Crippen)0.506518.88
Topological polar surface area148.7989.05
Hydrogen-bond acceptors887.87
Hydrogen-bond donors594.13
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC18H34ClN2O8PSdimensionless
Molecular weight504.97g/mol
Monoisotopic exact mass504.1462Da
Topological polar surface area148.79Ų
Calculated LogP (Wildman–Crippen)0.5065dimensionless
Molar refractivity (Wildman–Crippen)117.7854cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors5count
Rotatable bonds (strict)9count
Heavy atoms31count
Heteroatoms13count
Rings2count
Aromatic rings0count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.9444fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters9count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area191.7828Ų
Valence electrons182count
Radical electrons0count
Bertz complexity654.0493index
Balaban J2.1498index

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 7-Epiclindamycin 2-Phosphate (>90%)

Qualification and safety assessment of 7-Epiclindamycin 2-Phosphate (>90%)

Explore toxicological qualification of 7-Epiclindamycin 2-Phosphate (>90%) and ICH M7 mutagenic impurity assessment of 7-Epiclindamycin 2-Phosphate (>90%) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 7-Epiclindamycin 2-Phosphate (>90%) and acceptable intake and limit justification for 7-Epiclindamycin 2-Phosphate (>90%). 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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