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API & reference standards

Gentamicin sulfate

Gentamicin sulfate is listed in the API and reference-standard collection under CAS 1405-41-0. Its represented structure has formula C60H125N15O25S and a calculated molecular weight of 1488.81 g/mol.

2D chemical structure

H N H O O H O O O N H 2 H 2 N H 2 N N H 2 O O H H N H O O H O O O H 2 N H 2 N H 2 N N H 2 O O H H N H O O H O O O H N H 2 N H 2 N N H 2 O O H O S O H O O H ( R ) ( R ) ( R ) ( S ) ( S ) ( R ) ( R ) ( S ) ( R ) ( S ) ( R ) ( R ) ( R ) ( R ) ( R ) ( S ) ( S ) ( R ) ( R ) ( S ) ( R ) ( R ) ( S ) ( R ) ( R ) ( R ) ( R ) ( R ) ( S ) ( S ) ( R ) ( R ) ( S ) ( R ) ( R ) ( S ) ( R ) ( R )

Chemical identity

Catalog name
Gentamicin sulfate
Common name
Gentamicin sulfate
Chemical name
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
CAS
1405-41-0
SMILES
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)NC)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O
InChI
InChI=1S/C21H43N5O7.C20H41N5O7.C19H39N5O7.H2O4S/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19;1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17;1-5(2,3)4/h9-20,25-29H,5-8,22-24H2,1-4H3;8-19,25-28H,4-7,21-24H2,1-3H3;8-18,24-27H,3-7,20-23H2,1-2H3;(H2,1,2,3,4)/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+;8-,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+;8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-;/m110./s1
InChIKey
RDEIXVOBVLKYNT-HDZPSJEVSA-N

Record ID: A93f293f3c06d

Computed properties

C60H125N15O25S Molecular formula
1,488.807 g/molMolecular weight
1,487.8692 DaMonoisotopic exact mass
701.77 ŲTopological polar surface area
-11.5452 Calculated LogP (Wildman–Crippen)
359.6308 cm³/molMolar refractivity (Wildman–Crippen)
38 countHydrogen-bond acceptors
26 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 4 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 30 60 90 120 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 weight1,488.80799.83
Calculated LogP (Wildman–Crippen)-11.54520.22
Topological polar surface area701.7799.89
Hydrogen-bond acceptors3899.94
Hydrogen-bond donors2699.93
Rotatable bonds (strict)1998.43

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC60H125N15O25Sdimensionless
Molecular weight1,488.807g/mol
Monoisotopic exact mass1,487.8692Da
Topological polar surface area701.77Ų
Calculated LogP (Wildman–Crippen)-11.5452dimensionless
Molar refractivity (Wildman–Crippen)359.6308cm³/mol
Hydrogen-bond acceptors38count
Hydrogen-bond donors26count
Rotatable bonds (strict)19count
Heavy atoms101count
Heteroatoms41count
Rings9count
Aromatic rings0count
Aliphatic rings9count
Saturated rings9count
Aromatic heterocycles0count
Aliphatic heterocycles6count
Saturated heterocycles6count
Aromatic carbocycles0count
Aliphatic carbocycles3count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components4count
Isotopically specified atoms0count
Potential atom stereocenters38count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area590.3166Ų
Valence electrons596count
Radical electrons0count
Bertz complexity2,561.5234index
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 Gentamicin sulfate

PDE, HBEL and impurity assessment for Gentamicin sulfate

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

For pharmaceutical development, explore prediction of degradation products of Gentamicin sulfate and qualification of impurities related to Gentamicin sulfate.

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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