Erythromycin estolate (CHEM017483)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:23:33 UTC
Update Date2016-11-09 01:15:36 UTC
Accession NumberCHEM017483
Identification
Common NameErythromycin estolate
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
EriscelChEBI
EritrogerChEBI
EromycinChEBI
Erythromycin 2'-propionate dodecyl sulfate (salt)ChEBI
Erythromycin estorateChEBI
Erythromycin propionate, compound with dodecyl sulfateChEBI
EstomicinaChEBI
IlosoneChEBI
LauromicinaChEBI
Lauryl sulfate propionyl erythromycin esterChEBI
MarcoeritrexChEBI
Monopropionylerythromycin laurylsulfateChEBI
Neo-erycinumChEBI
PELSChEBI
Propionic acid, 2'-ester with erythromycin, dodecyl sulfateChEBI
Propionylerythromycin lauryl sulfateChEBI
RoxomicinaChEBI
StellamicinaChEBI
Erythromycin 2'-propionate dodecyl sulphate (salt)Generator
Erythromycin 2'-propionic acid dodecyl sulfuric acid (salt)Generator
Erythromycin 2'-propionic acid dodecyl sulphuric acid (salt)Generator
Erythromycin estoric acidGenerator
Erythromycin propionate, compound with dodecyl sulphateGenerator
Erythromycin propionic acid, compound with dodecyl sulfuric acidGenerator
Erythromycin propionic acid, compound with dodecyl sulphuric acidGenerator
Lauryl sulfuric acid propionyl erythromycin esterGenerator
Lauryl sulphate propionyl erythromycin esterGenerator
Lauryl sulphuric acid propionyl erythromycin esterGenerator
Monopropionylerythromycin laurylsulfuric acidGenerator
Monopropionylerythromycin laurylsulphateGenerator
Monopropionylerythromycin laurylsulphuric acidGenerator
Propionate, 2'-ester with erythromycin, dodecyl sulfateGenerator
Propionate, 2'-ester with erythromycin, dodecyl sulphateGenerator
Propionic acid, 2'-ester with erythromycin, dodecyl sulfuric acidGenerator
Propionic acid, 2'-ester with erythromycin, dodecyl sulphuric acidGenerator
Propionylerythromycin lauryl sulfuric acidGenerator
Propionylerythromycin lauryl sulphateGenerator
Propionylerythromycin lauryl sulphuric acidGenerator
Erythromycin estolic acidGenerator
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-Ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate;dodecyl hydrogen sulphateGenerator
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-Ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoic acid;dodecyl hydrogen sulfuric acidGenerator
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-Ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoic acid;dodecyl hydrogen sulphuric acidGenerator
Erythromycin estateGenerator
Erythromycin estic acidGenerator
Erythromycin propionate monododecyl sulfateMeSH
Erythromycin estolateMeSH
Estolate, erythromycinMeSH
Erythromycin propionate dodecyl sulfateMeSH
Erythromycin propionate lauryl sulfateMeSH
Chemical FormulaC52H97NO18S
Average Molecular Mass1056.400 g/mol
Monoisotopic Mass1055.643 g/mol
CAS Registry Number3521-62-8
IUPAC Name(2S,3R,4S,6R)-4-(dimethylamino)-2-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl]oxy}-6-methyloxan-3-yl propanoate; (dodecyloxy)sulfonic acid
Traditional NameN-dodecyl sulfate; erythromycin propionate
SMILESCCCCCCCCCCCCOS(O)(=O)=O.[H][C@@]1(C)C[C@]([H])(N(C)C)[C@@]([H])(OC(=O)CC)[C@]([H])(O[C@]2([H])[C@@]([H])(C)[C@]([H])(O[C@@]3([H])C[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@@](C)(O)[C@]([H])(O)[C@@]([H])(C)C(=O)[C@]([H])(C)C[C@@]2(C)O)O1
InChI IdentifierInChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1
InChI KeyAWMFUEJKWXESNL-JZBHMOKNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid monoesters
Alternative Parents
Substituents
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Dicarboxylic acid or derivatives
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
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 Solubility0.19 g/LALOGPS
logP3.18ALOGPS
logP3.74ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)12.66ChemAxon
pKa (Strongest Basic)7.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area199.98 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity199.82 m³·mol⁻¹ChemAxon
Polarizability84.86 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, Positivesplash10-0a4i-9000000000-7ade5a6515830d363776Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-7ade5a6515830d363776Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-7ade5a6515830d363776Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9000000000-2faf768535b9cc933835Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9000000000-2faf768535b9cc933835Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-2faf768535b9cc933835Spectrum
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 IDDBSALT001358
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 LinkErythromycin
Chemspider IDNot Available
ChEBI ID4846
PubChem Compound ID441371
Kegg Compound IDC08031
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available