(1s,4r,7s,10s,13s,16s)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone (CED0080379)

Record Information
Version1.0
Creation Date2026-08-22 14:13:26 UTC
Update Date2026-08-22 14:13:26 UTC
Accession NumberCHEM216328
Identification
Common Name(1s,4r,7s,10s,13s,16s)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
ClassSmall Molecule
Description
(1s,4r,7s,10s,13s,16s)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the chemical formula C41H50N6O9. With an average molecular weight of 770.90 g/mol, (1s,4r,7s,10s,13s,16s)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC41H50N6O9
Average Molecular Mass770.900 g/mol
Monoisotopic Mass770.364 g/mol
CAS Registry Number86229-97-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C41H50N6O9/c1-23-36(48)43-24(2)39(51)45(4)31(19-26-9-14-29(54-7)15-10-26)38(50)44-25(3)40(52)47(6)33-20-27-11-16-30(17-12-27)56-35-22-28(13-18-34(35)55-8)21-32(37(49)42-23)46(5)41(33)53/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,31+,32+,33+/m1/s1
InChI KeyMBQKTLYFUYNAPZ-FEZMQHRXSA-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
2044.0Log mg/kg[1100:3600]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
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)6099.25
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)1881.69
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)3524.39
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)577.252
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)6272.62
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)4092.46
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)3221.63
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)2380.86
Click to view 3D structureSodium/iodide cotransporterQ63008Rattus norvegicusPredicted (SEA)228.332
Click to view 3D structureReceptor (TNFRSF)-interacting serine-threonine kinase 1 (Predicted)D3ZYL0Rattus norvegicusPredicted (SEA)189.329
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)4278.98
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)3381.3
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)4358.39
Melanin-concentrating hormone receptor 1 structureClick to view 3D structureMelanin-concentrating hormone receptor 1Q99705HumansPredicted (SEA)1833.04
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)2371.21
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)2767.77
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)6907.25
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)2296.32
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)3624.5
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)2906.27
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)3198.28
Serine/threonine-protein kinase PLK1 structureClick to view 3D structureSerine/threonine-protein kinase PLK1P53350HumansPredicted (SEA)5270.39
Mitochondrial pyruvate carrier 2 structureClick to view 3D structureMitochondrial pyruvate carrier 2O95563HumansPredicted (SEA)85.9455
Click to view 3D structureOuter-membrane lipoprotein carrier proteinP61316Escherichia coli (strain K12)Predicted (SEA)136.314
3',5'-cyclic-AMP phosphodiesterase 4D structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4DQ08499HumansPredicted (SEA)2377.9
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available