[2-[[(3s,7r,8r,9s)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxypyridin-3-yl]oxymethyl 2-methylpropanoate (CED0115841)

Record Information
Version1.0
Creation Date2026-08-22 10:38:19 UTC
Update Date2026-08-22 10:38:19 UTC
Accession NumberCHEM213587
Identification
Common Name[2-[[(3s,7r,8r,9s)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxypyridin-3-yl]oxymethyl 2-methylpropanoate
ClassSmall Molecule
Description
[2-[[(3s,7r,8r,9s)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxypyridin-3-yl]oxymethyl 2-methylpropanoate belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 614.60 g/mol, [2-[[(3s,7r,8r,9s)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxypyridin-3-yl]oxymethyl 2-methylpropanoate is a heavy molecule. Its chemical formula is C31H38N2O11.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC31H38N2O11
Average Molecular Mass614.600 g/mol
Monoisotopic Mass614.248 g/mol
CAS Registry Number517875-34-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34)/t19-,21+,22-,25-/m0/s1
InChI KeyQGTOTYJSCYHYFK-RBODFLQRSA-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
3106.0Log mg/kg[1700:5500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Guanine nucleotide-binding protein subunit alpha-11 structureClick to view 3D structureGuanine nucleotide-binding protein subunit alpha-11P29992HumansPredicted (SEA)0.934191
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)1215.62
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)1078.83
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)736.454
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)1730.35
Click to view 3D structureGuanine nucleotide binding protein q polypeptideQ3HR10Cricetulus griseusPredicted (SEA)2.56902
Alpha-1A adrenergic receptor structureClick to view 3D structureAlpha-1A adrenergic receptorP35348HumansPredicted (SEA)1622.53
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)1280.46
Click to view 3D structureAlpha-1A adrenergic receptorP43140Rattus norvegicusPredicted (SEA)1025.35
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)2187.25
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)2017.38
Click to view 3D structureAlpha-1B adrenergic receptorP35368HumansPredicted (SEA)1499.84
Tissue-type plasminogen activator structureClick to view 3D structureTissue-type plasminogen activatorP00750HumansPredicted (SEA)717.381
Click to view 3D structureAlpha-1D adrenergic receptorP25100HumansPredicted (SEA)1282.41
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)1619.26
Click to view 3D structureAlpha-1B adrenergic receptorP15823Rattus norvegicusPredicted (SEA)709.284
Click to view 3D structureAlpha-1D adrenergic receptorP23944Rattus norvegicusPredicted (SEA)600.295
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)1828.76
Click to view 3D structureHistone-arginine methyltransferase CARM1Q9WVG6Mus musculusPredicted (SEA)108.6
Penicillin-binding protein 2x structureClick to view 3D structurePenicillin-binding protein 2xP14677Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)Predicted (SEA)25.3788
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)3620.92
Urokinase-type plasminogen activator structureClick to view 3D structureUrokinase-type plasminogen activatorP00749HumansPredicted (SEA)1034.07
Coagulation factor XI structureClick to view 3D structureCoagulation factor XIP03951HumansPredicted (SEA)707.182
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)2885.33
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)1047.15
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available