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API & reference standards

Carbenicillin Indanyl Sodium

Carbenicillin Indanyl Sodium is listed in the API and reference-standard collection. Its represented structure has formula C26H25N2NaO6S and a calculated molecular weight of 516.55 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Carbenicillin Indanyl Sodium
Common name
Carbenicillin Indanyl Sodium
Chemical name
sodium (2S,5R,6R)-6-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CAS
Not available
SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChI
InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1
InChIKey
QFWPXOXWAUAYAB-XZVIDJSISA-M

Record ID: Afc6ebfb8051b

Computed properties

C26H25N2NaO6S Molecular formula
516.551 g/molMolecular weight
516.1331 DaMonoisotopic exact mass
115.84 ŲTopological polar surface area
-1.8345 Calculated LogP (Wildman–Crippen)
126.3147 cm³/molMolar refractivity (Wildman–Crippen)
7 countHydrogen-bond acceptors
1 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 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N Na O S 0 6 12 18 24 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 weight516.55186.61
Calculated LogP (Wildman–Crippen)-1.83454.52
Topological polar surface area115.8480.09
Hydrogen-bond acceptors783.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC26H25N2NaO6Sdimensionless
Molecular weight516.551g/mol
Monoisotopic exact mass516.1331Da
Topological polar surface area115.84Ų
Calculated LogP (Wildman–Crippen)-1.8345dimensionless
Molar refractivity (Wildman–Crippen)126.3147cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors1count
Rotatable bonds (strict)6count
Heavy atoms36count
Heteroatoms10count
Rings5count
Aromatic rings2count
Aliphatic rings3count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles2count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.3846fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area234.9803Ų
Valence electrons182count
Radical electrons0count
Bertz complexity1,220.1701index
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 Carbenicillin Indanyl Sodium

PDE, HBEL and impurity assessment for Carbenicillin Indanyl Sodium

For a substance-specific assessment, request a PDE report for Carbenicillin Indanyl Sodium or explore HBEL derivation for Carbenicillin Indanyl Sodium. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Carbenicillin Indanyl Sodium and qualification of impurities related to Carbenicillin Indanyl Sodium.

Related Altox services and technical resources

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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