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Pharmaceutical impurity

E2 Colistimethate sodium for peak identification

E2 Colistimethate sodium for peak identification is listed in the pharmaceutical impurity collection under CAS 8068-28-8. Its represented structure has formula C58H105N16Na5O28S5 and a calculated molecular weight of 1749.85 g/mol.

2D chemical structure

O - N N H S O O H O O H N O H N N H S O O O H O - N C C N O H H O N O H N H S O O O H N O - N H S O O O H N O H N O H N O - H N S O O H O N O - O H N a + N a + N a + N a + N a + ( R ) ( S ) ( S ) ( S ) ( S ) ( S ) ( R ) ( S ) ( S ) ( S ) ( R ) ( S ) ( R )

Chemical identity

Catalog name
E2 Colistimethate sodium for peak identification
Common name
E2 Colistimethate sodium for peak identification
Chemical name
Not available
CAS
8068-28-8
SMILES
CC[C@@H](C)CCCCC([O-])=N[C@@H](CCNCS(=O)(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCNCS(=O)(=O)O)C([O-])=N[C@H]1CCN=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CCNCS(=O)(=O)O)N=C([O-])[C@H](CCNCS(=O)(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CC(C)C)N=C([O-])[C@H](CCNCS(=O)(=O)O)N=C1[O-])[C@@H](C)O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C58H110N16O28S5.5Na/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96;;;;;/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;/q;5*+1/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+;;;;;/m1...../s1
InChIKey
IQWHCHZFYPIVRV-VLLYEMIKSA-I

Record ID: Ad4871d774846

Computed properties

C58H105N16Na5O28S5 Molecular formula
1,749.847 g/molMolecular weight
1,748.5376 DaMonoisotopic exact mass
745.1 ŲTopological polar surface area
-19.7856 Calculated LogP (Wildman–Crippen)
390.2929 cm³/molMolar refractivity (Wildman–Crippen)
33 countHydrogen-bond acceptors
18 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 6 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 15 30 45 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N Na O S 0 25 50 75 100 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 weight1,749.84799.91
Calculated LogP (Wildman–Crippen)-19.78560.04
Topological polar surface area745.199.91
Hydrogen-bond acceptors3399.89
Hydrogen-bond donors1899.79
Rotatable bonds (strict)4499.90

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC58H105N16Na5O28S5dimensionless
Molecular weight1,749.847g/mol
Monoisotopic exact mass1,748.5376Da
Topological polar surface area745.1Ų
Calculated LogP (Wildman–Crippen)-19.7856dimensionless
Molar refractivity (Wildman–Crippen)390.2929cm³/mol
Hydrogen-bond acceptors33count
Hydrogen-bond donors18count
Rotatable bonds (strict)44count
Heavy atoms112count
Heteroatoms54count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.8103fraction
Formal charge0e
Disconnected components6count
Isotopically specified atoms0count
Potential atom stereocenters13count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area764.6682Ų
Valence electrons620count
Radical electrons0count
Bertz complexity3,736.0999index
Balaban J-0index

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 E2 Colistimethate sodium for peak identification

Qualification and safety assessment of E2 Colistimethate sodium for peak identification

Explore toxicological qualification of E2 Colistimethate sodium for peak identification and ICH M7 mutagenic impurity assessment of E2 Colistimethate sodium for peak identification for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for E2 Colistimethate sodium for peak identification and acceptable intake and limit justification for E2 Colistimethate sodium for peak identification. 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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