(1s,3r,5r,6s,8r,10r,11s,13r,15r,16s,18r,20r,21s,23r,25r,26s,28r,30r,31s,33r,35r,36s,37r,38s,39r,40s,41r,42s,43r,44s,45r,46s,47r,48s,49r)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol (CED0309625)

Record Information
Version1.0
Creation Date2026-09-01 07:29:49 UTC
Update Date2026-09-01 07:29:49 UTC
Accession NumberCHEM355306
Identification
Common Name(1s,3r,5r,6s,8r,10r,11s,13r,15r,16s,18r,20r,21s,23r,25r,26s,28r,30r,31s,33r,35r,36s,37r,38s,39r,40s,41r,42s,43r,44s,45r,46s,47r,48s,49r)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
ClassSmall Molecule
Description
(1s,3r,5r,6s,8r,10r,11s,13r,15r,16s,18r,20r,21s,23r,25r,26s,28r,30r,31s,33r,35r,36s,37r,38s,39r,40s,41r,42s,43r,44s,45r,46s,47r,48s,49r)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol has the chemical formula C56H98O35. With an average molecular weight of 1,331 g/mol, (1s,3r,5r,6s,8r,10r,11s,13r,15r,16s,18r,20r,21s,23r,25r,26s,28r,30r,31s,33r,35r,36s,37r,38s,39r,40s,41r,42s,43r,44s,45r,46s,47r,48s,49r)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC56H98O35
Average Molecular MassNot Available
Monoisotopic Mass1330.589 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOCC1C2C(C(C(O1)OC3C(OC(C(C3O)OC)OC4C(OC(C(C4O)OC)OC5C(OC(C(C5O)OC)OC6C(OC(C(C6O)OC)OC7C(OC(C(C7O)OC)OC8C(OC(O2)C(C8O)OC)COC)COC)COC)COC)COC)COC)OC)O
InChI IdentifierInChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/h22-63H,15-21H2,1-14H3/t22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1
InChI KeyQGKBSGBYSPTPKJ-UZMKXNTCSA-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 ValuesNot 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
Click to view 3D structurePA-I galactophilic lectinQ05097Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)2.95827
N-acetylglucosamine-6-phosphate deacetylase structureClick to view 3D structureN-acetylglucosamine-6-phosphate deacetylaseQ9Y303HumansPredicted (SEA)4.12601
Click to view 3D structureLectinB4EH87Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))Predicted (SEA)12.1445
Click to view 3D structureType 1 fimbrin D-mannose specific adhesinP08191Escherichia coli K-12Predicted (SEA)18.4503
Galectin-3 structureClick to view 3D structureGalectin-3P17931HumansPredicted (SEA)68.2738
Click to view 3D structureInositol 1,4,5-trisphosphate-gated calcium channel ITPR1P29994Rattus norvegicusPredicted (SEA)5.44945
Click to view 3D structureKiller cell lectin-like receptor subfamily B member 1AP27471Rattus norvegicusPredicted (SEA)19.3845
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)6055.58
Fucose-binding lectin PA-IIL structureClick to view 3D structureFucose-binding lectin PA-IILQ9HYN5Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)8.56341
CD44 antigen structureClick to view 3D structureCD44 antigenP16070HumansPredicted (SEA)14.6357
Click to view 3D structureCD44 antigenP15379Mus musculusPredicted (SEA)14.6357
Click to view 3D structureEndopolygalactyuronaseP79074Chondrostereum purpureumPredicted (SEA)2.80257
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)5888.2
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)6658.29
Galectin-9 structureClick to view 3D structureGalectin-9O00182HumansPredicted (SEA)75.903
Galectin-7 structureClick to view 3D structureGalectin-7P47929HumansPredicted (SEA)50.6798
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)6923.68
Click to view 3D structureOrotidine phosphate decarboxylaseQ8T6J6Plasmodium falciparumPredicted (SEA)39.4696
Click to view 3D structureAlpha-amylaseQ7M328Sus scrofa domesticusPredicted (SEA)11.1324
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)4874.61
Click to view 3D structureLysosomal alpha-mannosidaseO00754HumansPredicted (SEA)0.544945
Galectin-1 structureClick to view 3D structureGalectin-1P09382HumansPredicted (SEA)108.6
4-hydroxy-2-oxoglutarate aldolase, mitochondrial structureClick to view 3D structure4-hydroxy-2-oxoglutarate aldolase, mitochondrialQ86XE5HumansPredicted (SEA)11.366
Tyrosine-protein kinase Fyn structureClick to view 3D structureTyrosine-protein kinase FynP06241HumansPredicted (SEA)7202.06
Click to view 3D structurePeptidoglycan-N-acetylglucosamine deacetylaseQ8DP63Streptococcus pneumoniae (strain ATCC BAA-255 / R6)Predicted (SEA)106.809
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available