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Pharmaceutical impurity

Rifaximin for system suitability

Rifaximin for system suitability is listed in the pharmaceutical impurity collection under CAS 80621-81-4. Its represented structure has formula C43H51N3O11 and a calculated molecular weight of 785.89 g/mol.

2D chemical structure

O O O H O H O N N O N H O H O H O O O H H H H H H H H ( R ) ( S ) ( S ) ( S ) ( R ) ( R ) ( R ) ( S ) ( R ) ( E ) ( Z ) ( E )

Chemical identity

Catalog name
Rifaximin for system suitability
Common name
Rifaximin for system suitability
Chemical name
(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)5,6,21,23-Tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-e]pyrido[1,2-a]benzimidazol-25-yl acetate
CAS
80621-81-4
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChI
InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1
InChIKey
NZCRJKRKKOLAOJ-XRCRFVBUSA-N

Record ID: A8402c77213cd

Computed properties

C43H51N3O11 Molecular formula
785.891 g/molMolecular weight
785.3524 DaMonoisotopic exact mass
198.38 ŲTopological polar surface area
6.1578 Calculated LogP (Wildman–Crippen)
213.1434 cm³/molMolar refractivity (Wildman–Crippen)
12 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 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 weight785.89196.62
Calculated LogP (Wildman–Crippen)6.157895.17
Topological polar surface area198.3895.11
Hydrogen-bond acceptors1295.82
Hydrogen-bond donors594.13
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC43H51N3O11dimensionless
Molecular weight785.891g/mol
Monoisotopic exact mass785.3524Da
Topological polar surface area198.38Ų
Calculated LogP (Wildman–Crippen)6.1578dimensionless
Molar refractivity (Wildman–Crippen)213.1434cm³/mol
Hydrogen-bond acceptors12count
Hydrogen-bond donors5count
Rotatable bonds (strict)2count
Heavy atoms57count
Heteroatoms14count
Rings7count
Aromatic rings4count
Aliphatic rings3count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles3count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4419fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters9count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms5count
Labute approximate surface area329.936Ų
Valence electrons304count
Radical electrons0count
Bertz complexity2,378.81index
Balaban J1.5778index

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 Rifaximin for system suitability

Qualification and safety assessment of Rifaximin for system suitability

Explore toxicological qualification of Rifaximin for system suitability and ICH M7 mutagenic impurity assessment of Rifaximin for system suitability for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Rifaximin for system suitability and acceptable intake and limit justification for Rifaximin for system suitability. 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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