Netilmicin sulfate (CHEM018348)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:10:34 UTC
Update Date2016-11-09 01:15:47 UTC
Accession NumberCHEM018348
Identification
Common NameNetilmicin sulfate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis((2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); pentakis(sulfate)Generator
Bis((2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); pentakis(sulphate)Generator
Bis((2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); pentakis(sulphuric acid)Generator
Bis((2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol)
pentakis(sulfate)
pentakis(sulphate)
pentakis(sulphuric acid)
Chemical FormulaC42H92N10O34S5
Average Molecular Mass1441.530 g/mol
Monoisotopic Mass1440.438 g/mol
CAS Registry Number56391-57-2
IUPAC Namebis((2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol); pentakis(sulfuric acid)
Traditional Namebis(netilmicin); pentakis(sulfuric acid)
SMILESOS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.[H]C1(N)CC=C(CN)OC1([H])O[C@]1([H])[C@@]([H])(N)C[C@@]([H])(NCC)[C@]([H])(O[C@@]2([H])OC[C@](C)(O)[C@]([H])(NC)[C@@]2([H])O)[C@@]1([H])O.[H]C1(N)CC=C(CN)OC1([H])O[C@]1([H])[C@@]([H])(N)C[C@@]([H])(NCC)[C@]([H])(O[C@@]2([H])OC[C@](C)(O)[C@]([H])(NC)[C@@]2([H])O)[C@@]1([H])O
InChI IdentifierInChI=1S/2C21H41N5O7.5H2O4S/c2*1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;5*1-5(2,3)4/h2*5,11-20,25-29H,4,6-9,22-24H2,1-3H3;5*(H2,1,2,3,4)/t2*11?,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-;;;;;/m00...../s1
InChI KeyAGFWIZQEWFGATK-FYIKLNIRSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminocyclitol glycosides
Alternative Parents
Substituents
  • Amino cyclitol glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Aminocyclitol or derivatives
  • Cyclohexanol
  • Cyclohexylamine
  • Sulfuric acid
  • Cyclitol or derivatives
  • Monosaccharide
  • Oxane
  • Organic sulfuric acid or derivatives
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Secondary amine
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Secondary aliphatic amine
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.2 g/LALOGPS
logP-1.4ALOGPS
logP-3.5ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)9.97ChemAxon
Physiological Charge5ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area199.73 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity119.84 m³·mol⁻¹ChemAxon
Polarizability50.85 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000900000-08e07cb8f95275575905Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000900000-08e07cb8f95275575905Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000900000-08e07cb8f95275575905Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-0ef7286bfdbcb60d0a0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-0ef7286bfdbcb60d0a0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0000900000-0ef7286bfdbcb60d0a0eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID60196266
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available