[(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2s)-2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate (CED0159556)

Record Information
Version1.0
Creation Date2026-08-22 12:10:14 UTC
Update Date2026-08-22 12:10:14 UTC
Accession NumberCHEM214703
Identification
Common Name[(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2s)-2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate
ClassSmall Molecule
Description
[(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2s)-2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate belongs to the macrolactams, a class of phenylpropanoids and polyketides within the organic compounds. With an average molecular weight of 780.40 g/mol, [(1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2s)-2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate is a heavy molecule. It has the chemical formula C38H54ClN3O10S. This compound is found in or released from two recorded sources, which include antennas and electric hearing aids within electrical and electronic equipment.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC38H54ClN3O10S
Average Molecular Mass780.400 g/mol
Monoisotopic Mass779.322 g/mol
CAS Registry Number796073-69-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C38H54ClN3O10S/c1-21-12-11-13-28(49-10)38(47)20-27(50-35(46)40-38)22(2)33-37(6,52-33)29(51-34(45)23(3)41(7)30(43)14-15-36(4,5)53)19-31(44)42(8)25-17-24(16-21)18-26(48-9)32(25)39/h11-13,17-18,22-23,27-29,33,47,53H,14-16,19-20H2,1-10H3,(H,40,46)/b13-11+,21-12+/t22-,23+,27+,28-,29+,33+,37+,38+/m1/s1
InChI KeyJFCFGYGEYRIEBE-YVLHJLIDSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2785.0Log mg/kg[1600:5000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
688Glass CoatingsBuilding & ConstructionNot Available
696NanotechnologyIndustrial manufacturing & chemical processingNot Available
744Water, Wastewater, & Sewage TreatmentWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
V-type proton ATPase subunit S1 structureClick to view 3D structureV-type proton ATPase subunit S1Q15904HumansPredicted (SEA)0.389246
E3 ubiquitin-protein ligase Mdm2 structureClick to view 3D structureE3 ubiquitin-protein ligase Mdm2Q00987HumansPredicted (SEA)1645.73
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7534.17
Click to view 3D structureDNA topoisomerase 2P15348Drosophila melanogasterPredicted (SEA)10.9767
A disintegrin and metalloproteinase with thrombospondin motifs 5 structureClick to view 3D structureA disintegrin and metalloproteinase with thrombospondin motifs 5Q9UNA0HumansPredicted (SEA)2949.16
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)5244.23
Disintegrin and metalloproteinase domain-containing protein 17 structureClick to view 3D structureDisintegrin and metalloproteinase domain-containing protein 17P78536HumansPredicted (SEA)4727.39
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)5839.7
ALK tyrosine kinase receptor structureClick to view 3D structureALK tyrosine kinase receptorQ9UM73HumansPredicted (SEA)7034.53
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7544.52
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)7409.53
Click to view 3D structureV-type proton ATPase subunit CQ9U5N1Manduca sextaPredicted (SEA)2.02408
Type II NADH:quinone oxidoreductase Ndh structureClick to view 3D structureType II NADH:quinone oxidoreductase NdhP95160Mycobacterium tuberculosisPredicted (SEA)287.575
Click to view 3D structureType II NADH:quinone oxidoreductase NdhAP95200Mycobacterium tuberculosisPredicted (SEA)287.575
Click to view 3D structure5-hydroxytryptamine receptor 4O70528Cavia porcellusPredicted (SEA)3834.77
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7602.91
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)7484.03
Proto-oncogene tyrosine-protein kinase ROS structureClick to view 3D structureProto-oncogene tyrosine-protein kinase ROSP08922HumansPredicted (SEA)6926.63
Insulin receptor structureClick to view 3D structureInsulin receptorP06213HumansPredicted (SEA)7329.97
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)6591.73
Outer-membrane lipoprotein carrier protein structureClick to view 3D structureOuter-membrane lipoprotein carrier proteinP61316Escherichia coli (strain K12)Predicted (SEA)538.25
Protein Mdm4 structureClick to view 3D structureProtein Mdm4O15151HumansPredicted (SEA)166.753
5-hydroxytryptamine receptor 4 structureClick to view 3D structure5-hydroxytryptamine receptor 4Q13639HumansPredicted (SEA)4559.01
Actin, alpha skeletal muscle structureClick to view 3D structureActin, alpha skeletal muscleP68135Oryctolagus cuniculusPredicted (SEA)0.700643
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)7317.67
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available