Methyl 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[3-[[(e)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate (CED0314405)

Record Information
Version1.0
Creation Date2026-09-01 14:26:09 UTC
Update Date2026-09-01 14:26:09 UTC
SynCED IDCED0314405
Secondary Accession Numbers
  • CHEM360305
Identification
Common NameMethyl 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[3-[[(e)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate
ClassSmall Molecule
Description
Methyl 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[3-[[(e)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate has the chemical formula C90H99Cl2N9O34. With an average molecular weight of 1,922 g/mol, Methyl 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[3-[[(e)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC90H99Cl2N9O34
Average Molecular MassNot Available
Monoisotopic Mass1919.567 g/mol
CAS Registry Number61036-64-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCC=CCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(C(C2=CC(=C(O3)C=C2)Cl)O)C(=O)N1)N)O)C)O)O)C(=O)OC)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O
InChI IdentifierInChI=1S/C90H99Cl2N9O34/c1-5-6-7-8-9-10-11-12-60(110)95-69-76(116)73(113)58(32-103)132-89(69)135-80-55-27-41-28-56(80)128-51-20-16-39(23-46(51)92)79(134-88-68(94-35(3)105)75(115)72(112)57(31-102)131-88)70-86(124)99-66(87(125)126-4)44-29-42(106)30-54(130-90-78(118)77(117)74(114)59(33-104)133-90)61(44)43-21-37(14-17-47(43)107)63(82(120)101-70)96-84(122)65(41)97-83(121)64-40-24-49(109)34(2)52(26-40)129-53-25-36(13-18-48(53)108)62(93)81(119)100-67(85(123)98-64)71(111)38-15-19-50(127-55)45(91)22-38/h9-10,13-30,57-59,62-79,88-90,102-104,106-109,111-118H,5-8,11-12,31-33,93H2,1-4H3,(H,94,105)(H,95,110)(H,96,122)(H,97,121)(H,98,123)(H,99,124)(H,100,119)(H,101,120)/b10-9+
InChI KeyLCTCUBQFWLTHNS-MDZDMXLPSA-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
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase structureClick to view 3D structureUDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferaseP17443Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.418
Statistical Significance
1.00e-05
Supporting Reference Compounds
2
E-value
0.0778492
Click to view 3D structureN-acetyllactosaminide alpha-1,3-galactosyltransferaseP50127Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.24 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
10.1204
CD44 antigen structureClick to view 3D structureCD44 antigenP16070HumansPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.228 Low confidence
Statistical Significance
8.30e-04
Supporting Reference Compounds
1
E-value
6.46149
CD44 antigen structureClick to view 3D structureCD44 antigenP15379Mus musculusPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.228 Low confidence
Statistical Significance
8.30e-04
Supporting Reference Compounds
1
E-value
6.46149
Click to view 3D structureMonocarboxylate transporter 8P36021HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.212 Low confidence
Statistical Significance
0.002
Supporting Reference Compounds
1
E-value
15.7255
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.221 Low confidence
Statistical Significance
0.4153
Supporting Reference Compounds
332
E-value
3233.47
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.217 Low confidence
Statistical Significance
0.1486
Supporting Reference Compounds
82
E-value
1157.07
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.418
Statistical Significance
0.6742
Supporting Reference Compounds
487
E-value
5248.75
Beta-1,4-galactosyltransferase 1 structureClick to view 3D structureBeta-1,4-galactosyltransferase 1P08037Bos taurusPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.248 Low confidence
Statistical Significance
0.0044
Supporting Reference Compounds
2
E-value
34.1758
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.221 Low confidence
Statistical Significance
0.4209
Supporting Reference Compounds
242
E-value
3276.83
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.221 Low confidence
Statistical Significance
0.528
Supporting Reference Compounds
407
E-value
4110.21
Click to view 3D structureSignal peptidase IBP0A070Staphylococcus aureusPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.197 Low confidence
Statistical Significance
0.0033
Supporting Reference Compounds
1
E-value
25.5345
Sodium/glucose cotransporter 1 structureClick to view 3D structureSodium/glucose cotransporter 1P13866HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.218 Low confidence
Statistical Significance
0.0119
Supporting Reference Compounds
14
E-value
92.3292
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.217 Low confidence
Statistical Significance
0.1199
Supporting Reference Compounds
51
E-value
933.412
Sodium/glucose cotransporter 2 structureClick to view 3D structureSodium/glucose cotransporter 2P31639HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.218 Low confidence
Statistical Significance
0.0141
Supporting Reference Compounds
17
E-value
109.69
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.221 Low confidence
Statistical Significance
0.6548
Supporting Reference Compounds
472
E-value
5097.65
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.221 Low confidence
Statistical Significance
0.4208
Supporting Reference Compounds
193
E-value
3276.05
Click to view 3D structureSolute carrier organic anion transporter family member 2B1O94956HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.217 Low confidence
Statistical Significance
0.1282
Supporting Reference Compounds
25
E-value
997.793
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.222 Low confidence
Statistical Significance
0.4898
Supporting Reference Compounds
104
E-value
3813.21
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1O35433Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.222 Low confidence
Statistical Significance
0.1169
Supporting Reference Compounds
21
E-value
910.213
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.217 Low confidence
Statistical Significance
0.9642
Supporting Reference Compounds
1245
E-value
7506.46
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.418
Statistical Significance
0.6502
Supporting Reference Compounds
297
E-value
5061.6
Click to view 3D structureNorepinephrine transporterQ9WTR4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.418
Statistical Significance
0.3462
Supporting Reference Compounds
112
E-value
2695.06
Click to view 3D structureKiller cell lectin-like receptor subfamily B member 1AP27471Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.229 Low confidence
Statistical Significance
0.0039
Supporting Reference Compounds
2
E-value
30.1276
Lysine-specific histone demethylase 1A structureClick to view 3D structureLysine-specific histone demethylase 1AO60341HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.219 Low confidence
Statistical Significance
0.4989
Supporting Reference Compounds
85
E-value
3883.59
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available