(1s,2r,5r,7r,8r,9r,11r,13r,14r)-8-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CED0172220)

Record Information
Version1.0
Creation Date2026-08-22 14:33:51 UTC
Update Date2026-08-22 14:33:51 UTC
Accession NumberCHEM216522
Identification
Common Name(1s,2r,5r,7r,8r,9r,11r,13r,14r)-8-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
ClassSmall Molecule
Description
(1s,2r,5r,7r,8r,9r,11r,13r,14r)-8-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 812.00 g/mol, (1s,2r,5r,7r,8r,9r,11r,13r,14r)-8-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is a heavy molecule. It has the chemical formula C43H65N5O10. This compound has been identified in three recorded sources. These include electrical and electronic equipment, specifically video games, as well as household cleaning and consumer products, including other smoking requisites and non electric simulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC43H65N5O10
Average Molecular Mass812.000 g/mol
Monoisotopic Mass811.473 g/mol
CAS Registry Number191114-48-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
InChI KeyLJVAJPDWBABPEJ-PNUFFHFMSA-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0bti-0110009330-a597d6786f2ec155d709Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-2311119000-a3fc63423a63d99a5fb7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udj-5692335100-c9dcfe66d206e059a42aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ik9-0912217680-c23ce8bf8a7dc6585c65Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6x-0913128500-dfbbb5029daf5212939dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ktf-7812694000-d210db4913a3e8fedd3dNot AvailableView Spectrum
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
609.0Log mg/kg[340:1100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
539Video GamesElectrical & Electronic EquipmentNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)3.34752
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)2.64687
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)38.3018
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)13.7015
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)682.193
Click to view 3D structureMotilin receptorA5A4K8Oryctolagus cuniculusPredicted (SEA)1.16774
ATP-binding cassette sub-family C member 4 structureClick to view 3D structureATP-binding cassette sub-family C member 4O15439HumansPredicted (SEA)0.700643
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)2788.95
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)2602.03
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)1790.69
Motilin receptor structureClick to view 3D structureMotilin receptorO43193HumansPredicted (SEA)67.651
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)1723.27
Gonadotropin-releasing hormone receptor structureClick to view 3D structureGonadotropin-releasing hormone receptorP30968HumansPredicted (SEA)212.918
Click to view 3D structureGonadotropin-releasing hormone receptorP30969Rattus norvegicusPredicted (SEA)121.912
CD99 antigen structureClick to view 3D structureCD99 antigenP14209HumansPredicted (SEA)83.0651
Click to view 3D structureSterol O-acyltransferase 2O88908Mus musculusPredicted (SEA)13.0787
Sterol O-acyltransferase 2 structureClick to view 3D structureSterol O-acyltransferase 2O75908HumansPredicted (SEA)433.698
G-protein coupled receptor 35 structureClick to view 3D structureG-protein coupled receptor 35Q9HC97HumansPredicted (SEA)3735.36
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)999.117
DIS3-like exonuclease 2 structureClick to view 3D structureDIS3-like exonuclease 2Q8IYB7HumansPredicted (SEA)2.25763
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7443.01
Click to view 3D structureN-terminal kinase-like proteinQ9EQC5Mus musculusPredicted (SEA)246.938
Click to view 3D structureEnoyl-(Acyl-carrier-protein) reductase IIQ8E1K8Streptococcus agalactiae serotype V (strain ATCC BAA-611 / 2603 V/R)Predicted (SEA)209.414
Click to view 3D structureHistone deacetylaseQ9XYC7Plasmodium falciparumPredicted (SEA)133.278
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)2475.45
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available