clindamycinsulfoxid (CHEM042581)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-06-03 09:59:19 UTC
Update Date2026-03-27 00:38:18 UTC
Accession NumberCHEM042581
Identification
Common Nameclindamycinsulfoxid
ClassSmall Molecule
DescriptionClindamycinsulfoxid has the formula C18H33ClN2O6S and an average molecular weight of 440.98 g/mol. Clindamycinsulfoxid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[2-Chloro-1-(3,4,5-trihydroxy-6-methanesulfinyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboximidateGenerator
N-[2-Chloro-1-(3,4,5-trihydroxy-6-methanesulphinyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboximidateGenerator
N-[2-Chloro-1-(3,4,5-trihydroxy-6-methanesulphinyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboximidic acidGenerator
Clindamycin sulphoxideGenerator
Chemical FormulaC18H33ClN2O6S
Average Molecular Mass440.980 g/mol
Monoisotopic Mass440.175 g/mol
CAS Registry Number22431-46-5
IUPAC NameNot Available
Traditional NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methanesulfinyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILESCCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C1OC(C(O)C(O)C1O)S(C)=O
InChI IdentifierInChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)
InChI KeyXSLGFIQRVCXUEU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • Alpha-amino acid amide
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Oxane
  • N-alkylpyrrolidine
  • Monothioacetal
  • Pyrrolidine
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Sulfoxide
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Sulfinyl compound
  • Azacycle
  • Oxacycle
  • Polyol
  • Alkyl chloride
  • Organic oxygen compound
  • Alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Alkyl halide
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • 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 Solubility12 g/LALOGPS
logP1.01ALOGPS
logP-0.98ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.19ChemAxon
pKa (Strongest Basic)6.85ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area119.33 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity107.32 m³·mol⁻¹ChemAxon
Polarizability45.4 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0310900000-311702057ca2114c57a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2910000000-743579ad4f754f72bf2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9500000000-db1dec5bfd5928fcd893Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9011100000-1988b18e3edcca8245e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-9700100000-0bf0d456a88dbda98c83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9510000000-e6e13ed7db5990e826bcSpectrum
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 ID73046007
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available