EP-217609 (CHEM135652)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-04-14 22:10:17 UTC | ||||||||
| Update Date | 2026-05-14 20:08:08 UTC | ||||||||
| Accession Number | CHEM135652 | ||||||||
| Identification | |||||||||
| Common Name | EP-217609 | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C95H151N11O59S8 | ||||||||
| Average Molecular Mass | 2647.750 g/mol | ||||||||
| Monoisotopic Mass | 2645.692 g/mol | ||||||||
| CAS Registry Number | 894494-99-6 | ||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-3-{[(2R,3R,4S,5R,6R)-5-{2-[2-(2-{2-[(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-2-{4-[(3S)-3-{[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]carbamoyl}-3-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)propanamido]butanamido}hexanamido]ethoxy}ethoxy)ethoxy]ethoxy}-3,4-dimethoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-6-{[(2R,3R,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-2-carboxy-6-{[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-(sulfooxy)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-4,5-dimethoxyoxan-3-yl]oxy}-4,5-bis(sulfooxy)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-4,5-dimethoxyoxane-2-carboxylic acid | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | [H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)C[C@H](NS(=O)(=O)C3=C(C)C=C(OC)C(C)=C3C)C(=O)N[C@H](CC3=CC=C(C=C3)C(N)=N)C(=O)N3CCCCC3)C(=O)NCCOCCOCCOCCO[C@@H]3[C@@H](COS(O)(=O)=O)O[C@H](O[C@@]4([H])[C@H](OC)[C@@H](OC)[C@H](O[C@]5([H])[C@@H](COS(O)(=O)=O)O[C@H](O[C@@]6([H])[C@H](OC)[C@@H](OC)[C@H](O[C@]7([H])[C@@H](COS(O)(=O)=O)O[C@H](OC)[C@H](OS(O)(=O)=O)[C@H]7OC)O[C@H]6C(O)=O)[C@H](OS(O)(=O)=O)[C@H]5OS(O)(=O)=O)O[C@@H]4C(O)=O)[C@H](OC)[C@H]3OC)[C@@]1([H])NC(=O)N2 | ||||||||
| InChI Identifier | InChI=1S/C95H151N11O59S8/c1-48-41-57(138-4)49(2)50(3)83(48)167(118,119)105-54(86(111)102-55(87(112)106-32-18-13-19-33-106)42-51-25-27-52(28-26-51)84(96)97)43-64(109)99-30-20-24-63(108)101-53(21-16-17-29-98-62(107)23-15-14-22-61-65-56(47-166-61)103-95(117)104-65)85(110)100-31-34-147-35-36-148-37-38-149-39-40-150-66-58(44-151-168(120,121)122)155-91(78(143-9)69(66)139-5)159-73-71(141-7)80(145-11)93(162-76(73)88(113)114)158-68-60(46-153-170(126,127)128)156-94(82(165-173(135,136)137)75(68)163-171(129,130)131)160-74-72(142-8)79(144-10)92(161-77(74)89(115)116)157-67-59(45-152-169(123,124)125)154-90(146-12)81(70(67)140-6)164-172(132,133)134/h25-28,41,53-56,58-61,65-82,90-94,105H,13-24,29-40,42-47H2,1-12H3,(H3,96,97)(H,98,107)(H,99,109)(H,100,110)(H,101,108)(H,102,111)(H,113,114)(H,115,116)(H2,103,104,117)(H,120,121,122)(H,123,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)/t53-,54-,55+,56-,58+,59+,60+,61-,65+,66+,67-,68-,69+,70+,71-,72-,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,90-,91+,92+,93+,94+/m0/s1 | ||||||||
| InChI Key | QIBHGITUGYXJDF-UDLCEBFESA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
