Clindamycin phosphate (CHEM019910)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:37:21 UTC
Update Date2016-11-09 01:16:05 UTC
Accession NumberCHEM019910
Identification
Common NameClindamycin phosphate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CleocinKegg
Dalacin-SKegg
EvoclinKegg
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(methylsulfanyl)-5-(phosphonooxy)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidateGenerator
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(methylsulphanyl)-5-(phosphonooxy)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidateGenerator
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(methylsulphanyl)-5-(phosphonooxy)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidic acidGenerator
Clindamycin phosphoric acidGenerator
Cleocin phosphateMeSH
ClindesseMeSH
ClindetsMeSH
Clindamycin-2-phosphateMeSH
Chemical FormulaC18H34ClN2O8PS
Average Molecular Mass504.963 g/mol
Monoisotopic Mass504.146 g/mol
CAS Registry Number24729-96-2
IUPAC Name(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(methylsulfanyl)-5-(phosphonooxy)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidic acid
Traditional Name(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(methylsulfanyl)-5-(phosphonooxy)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidic acid
SMILES[H]C(C)(Cl)C([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O
InChI IdentifierInChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1
InChI KeyUFUVLHLTWXBHGZ-KUWMELJBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentThioglycosides
Alternative Parents
Substituents
  • S-glycosyl compound
  • Monoalkyl phosphate
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Oxane
  • Phosphoric acid ester
  • N-alkylpyrrolidine
  • Alkyl phosphate
  • Monothioacetal
  • Pyrrolidine
  • 1,2-diol
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Organochloride
  • Alcohol
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organosulfur compound
  • Alkyl chloride
  • Amine
  • Alkyl halide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 Solubility3.22 g/LALOGPS
logP0.95ALOGPS
logP0.25ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.45ChemAxon
pKa (Strongest Basic)6.78ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area152.28 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity117.11 m³·mol⁻¹ChemAxon
Polarizability49.57 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1112910000-27271269848f621a51c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3912000000-95c8715fddaf1a31ec72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-2920000000-de92b8777522d72ccd66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-9343010000-73ec1b17819e6d0711a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9200000000-f70b07dd8951a52dad1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-adc89af48047fb835ff1Spectrum
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 IDDBSALT000778
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 ID3746
PubChem Compound ID10346039
Kegg Compound IDC11728
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available