Isepamicin sulfate (CHEM019011)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:45:28 UTC
Update Date2016-11-09 01:15:54 UTC
Accession NumberCHEM019011
Identification
Common NameIsepamicin sulfate
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H45N5O16S
Average Molecular Mass667.680 g/mol
Monoisotopic Mass667.258 g/mol
CAS Registry Number67814-76-0
IUPAC Name3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxypropanimidic acid; sulfuric acid
Traditional Name3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxypropanimidic acid; sulfuric acid
SMILESOS(O)(=O)=O.[H]C(O)(CN)C(O)=N[C@]1([H])C[C@]([H])(N)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])OC[C@](C)(O)[C@]([H])(NC)[C@@]1([H])O
InChI IdentifierInChI=1S/C22H43N5O12.H2O4S/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21;1-5(2,3)4/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34);(H2,1,2,3,4)/t7-,8+,9?,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-;/m0./s1
InChI KeyDDXRHRXGIWOVDQ-HTKRIHMCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-deoxystreptamine aminoglycosides. These are aminoglycosides containing the 2-deoxystreptamine (1,3-diaminocyclohexane-4,5,6-triol) core.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct Parent2-deoxystreptamine aminoglycosides
Alternative Parents
Substituents
  • 2-deoxystreptamine aminoglycoside
  • O-glycosyl compound
  • Beta amino acid or derivatives
  • Glycosyl compound
  • Aminocyclitol or derivatives
  • Sulfuric acid
  • Cyclohexylamine
  • Cyclohexanol
  • Monosaccharide
  • Cyclitol or derivatives
  • Oxane
  • Organic sulfuric acid or derivatives
  • Tertiary alcohol
  • Cyclic alcohol
  • Amino acid or derivatives
  • 1,2-aminoalcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Secondary amine
  • Polyol
  • Secondary aliphatic amine
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Primary aliphatic amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
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 Solubility89 g/LALOGPS
logP-2.5ALOGPS
logP-9.1ChemAxon
logS-0.81ALOGPS
pKa (Strongest Acidic)1.4ChemAxon
pKa (Strongest Basic)9.97ChemAxon
Physiological Charge4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area301.21 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity128.95 m³·mol⁻¹ChemAxon
Polarizability56.9 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-014i-0000009000-fd4d097981dca51639d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-fd4d097981dca51639d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000009000-fd4d097981dca51639d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000009000-6a822aca05d394e7bf53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000009000-6a822aca05d394e7bf53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000009000-6a822aca05d394e7bf53Spectrum
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 ID20056587
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available