Clindamycin palmitate hydrochloride (CHEM019959)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:39:25 UTC
Update Date2016-11-09 01:16:06 UTC
Accession NumberCHEM019959
Identification
Common NameClindamycin palmitate hydrochloride
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S,4R)-N-[(1S,2S)-2-Chloro-1-[(2R,3R,4S,5R,6R)-5-(hexadecanoyloxy)-3,4-dihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboximidate hydrochlorideGenerator
(2S,4R)-N-[(1S,2S)-2-Chloro-1-[(2R,3R,4S,5R,6R)-5-(hexadecanoyloxy)-3,4-dihydroxy-6-(methylsulphanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboximidate hydrochlorideGenerator
(2S,4R)-N-[(1S,2S)-2-Chloro-1-[(2R,3R,4S,5R,6R)-5-(hexadecanoyloxy)-3,4-dihydroxy-6-(methylsulphanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboximidic acid hydrochlorideGenerator
7-chloro-7-Deoxylincomycin palmitateMeSH
7-Chlorolincomycin palmitateMeSH
Cleocin palmitateMeSH
Clindamycin palmitate hydrochlorideMeSH
Clindamycin palmitateMeSH
CLINDAMYCIN palmitic acid hydrochlorideGenerator
Chemical FormulaC34H64Cl2N2O6S
Average Molecular Mass699.850 g/mol
Monoisotopic Mass698.386 g/mol
CAS Registry Number25507-04-4
IUPAC Name(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-5-(hexadecanoyloxy)-3,4-dihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboximidic acid hydrochloride
Traditional Name(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-5-(hexadecanoyloxy)-3,4-dihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboximidic acid hydrochloride
SMILESCl.[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])(OC(=O)CCCCCCCCCCCCCCC)[C@@]([H])(O)[C@@]1([H])O
InChI IdentifierInChI=1S/C34H63ClN2O6S.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4;/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41);1H/t24-,25+,26-,28+,29+,30-,31+,32+,34+;/m0./s1
InChI KeyGTNDZRUWKHDICY-DJHAJVGHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassBeta lactams
Direct ParentCephalosporins
Alternative Parents
Substituents
  • Cephalosporin
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • 2,4-disubstituted 1,3-thiazole
  • Meta-thiazine
  • N-acyl-amine
  • Dicarboxylic acid or derivatives
  • 1,3-thiazol-2-amine
  • Azole
  • Tertiary carboxylic acid amide
  • Thiazole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Azetidine
  • Carboxamide group
  • Carboxylic acid derivative
  • Thioether
  • Hemithioaminal
  • Dialkylthioether
  • Azacycle
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0015 g/LALOGPS
logP7.3ALOGPS
logP6.11ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)7.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.82 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity179.83 m³·mol⁻¹ChemAxon
Polarizability78.72 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
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, Positivesplash10-0002-0000009000-a5b0d89dcd3f8f8fd0efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-a5b0d89dcd3f8f8fd0efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000009000-a5b0d89dcd3f8f8fd0efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000009000-e8a42a4843f912d01617Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000009000-e8a42a4843f912d01617Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000009000-e8a42a4843f912d01617Spectrum
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 IDDBSALT001215
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 ID16052038
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available