1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-2-[3-[2-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonic acid

Systemtic Name: 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-2-[3-[2-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonic acid Openeye Name: 2,5-dioxo-1-[3-[[3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]-3-[2-[2-[2-[2-[3-[[2-[4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-1-[[4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxymethyl]ethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]propanoyl]amino]propanoyloxy]pyrrolidine-3-sulfonic acid CAS Name: 1-[3-[[3-[2-[2-[2-[2-[3-[[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]propan-2-ylamino]-oxomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1,3-dioxo-2-[[1-oxo-3-[2-[[1-oxo-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentyl]amino]ethyldisulfanyl]propyl]amino]propyl]amino]-1-oxopropoxy]-2,5-dioxo-3-pyrrolidinesulfonic acid IUPAC Name: 1-[3-[[3-[2-[2-[2-[2-[3-[1,3-bis[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-ylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid Traditional Name: 2,5-diketo-1-[3-[[3-keto-2-[3-[2-[5-(2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]-3-[2-[2-[2-[2-[3-[[2-(4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl)oxy-1-[(4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl)oxymethyl]ethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]propanoyl]amino]propanoyloxy]pyrrolidine-3-sulfonic acid Formula: C55H84N8O29S4 MolecularWeight: 1449.55166

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(=O)N(C1=O)OC(=O)CCNC(=O)C(C(=O)NCCOCCOCCOCCOC2=CC=CC(=C2)C(=O)NC(COC3C(OC(C(C3O)O)O)CO)COC4C(OC(C(C4O)O)O)CO)NC(=O)CCSSCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)S(=O)(=O)O

Isomeric SMILES

C1C(C(=O)N(C1=O)OC(=O)CCNC(=O)C(C(=O)NCCOCCOCCOCCOC2=CC=CC(=C2)C(=O)NC(COC3C(OC(C(C3O)O)O)CO)COC4C(OC(C(C4O)O)O)CO)NC(=O)CCSSCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)S(=O)(=O)O

InChI

InChI=1S/C55H84N8O29S4/c64-24-33-47(43(70)45(72)53(78)90-33)88-26-30(27-89-48-34(25-65)91-54(79)46(73)44(48)71)59-49(74)29-4-3-5-31(22-29)87-19-18-86-17-16-85-15-14-84-13-11-58-51(76)42(50(75)57-10-8-40(69)92-63-39(68)23-36(52(63)77)96(81,82)83)61-38(67)9-20-94-95-21-12-56-37(66)7-2-1-6-35-41-32(28-93-35)60-55(80)62-41/h3-5,22,30,32-36,41-48,53-54,64-65,70-73,78-79H,1-2,6-21,23-28H2,(H,56,66)(H,57,75)(H,58,76)(H,59,74)(H,61,67)(H2,60,62,80)(H,81,82,83)