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Pharmaceutical impurity

Azithromycin EP impurity J

Azithromycin EP impurity J is listed in the pharmaceutical impurity collection under CAS 117693-41-1. Its represented structure has formula C30H58N2O9 and a calculated molecular weight of 590.80 g/mol.

2D chemical structure

O O O H O O N O H O H N H O H O ( R ) ( R ) ( S ) ( S ) ( R ) ( S ) ( R ) ( S ) ( R ) ( R ) ( R ) ( R ) ( R ) ( S )

Chemical identity

Catalog name
Azithromycin EP impurity J
Common name
Azithromycin EP impurity J
Chemical name
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CAS
117693-41-1
SMILES
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChI
InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17-,18+,19-,20-,21+,22-,23+,24-,25-,26-,28+,29-,30-/m1/s1
InChIKey
PXDYILJJHOVNLO-NZMWSZMZSA-N
Associated API
Azithromycin

Record ID: A02a6331e9062

Computed properties

C30H58N2O9 Molecular formula
590.799 g/molMolecular weight
590.4142 DaMonoisotopic exact mass
152.39 ŲTopological polar surface area
0.9755 Calculated LogP (Wildman–Crippen)
154.94 cm³/molMolar refractivity (Wildman–Crippen)
11 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 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 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 weight590.79991.43
Calculated LogP (Wildman–Crippen)0.975524.98
Topological polar surface area152.3989.68
Hydrogen-bond acceptors1194.67
Hydrogen-bond donors594.13
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC30H58N2O9dimensionless
Molecular weight590.799g/mol
Monoisotopic exact mass590.4142Da
Topological polar surface area152.39Ų
Calculated LogP (Wildman–Crippen)0.9755dimensionless
Molar refractivity (Wildman–Crippen)154.94cm³/mol
Hydrogen-bond acceptors11count
Hydrogen-bond donors5count
Rotatable bonds (strict)4count
Heavy atoms41count
Heteroatoms11count
Rings2count
Aromatic rings0count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.9667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters14count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area246.3039Ų
Valence electrons242count
Radical electrons0count
Bertz complexity840.7795index
Balaban J2.5216index

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 Azithromycin EP impurity J

Qualification and safety assessment of Azithromycin EP impurity J

Explore toxicological qualification of Azithromycin EP impurity J and ICH M7 mutagenic impurity assessment of Azithromycin EP impurity J for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Azithromycin EP impurity J and acceptable intake and limit justification for Azithromycin EP impurity J. 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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