[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-2-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-4,5-disulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

Systemtic Name: [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-2-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-4,5-disulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate Openeye Name: [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-4,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] hydrogen sulfate CAS Name: sulfuric acid [(2R,3S,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-2-[[(2S,3S,4R,5R,6R)-2-[[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]-4,5-disulfooxy-6-(sulfooxymethyl)-3-oxanyl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)-4-oxanyl] ester IUPAC Name: [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-4,5-disulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate Traditional Name: sulfuric acid [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-2-[6-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-4,5-disulfoxy-6-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-3,5-disulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-3,5-disulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-3,5-disulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-3,5-disulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl] ester Formula: C46H78N4O76S17 MolecularWeight: 2448.19772

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Descriptors Computed from Structure

Canonical SMILES:

C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)NC3C(C(C(C(O3)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(C(O4)COS(=O)(=O)O)OS(=O)(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)OS(=O)(=O)O)OC6C(C(C(C(O6)COS(=O)(=O)O)OS(=O)(=O)O)OC7C(C(C(C(O7)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)N2

Isomeric SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)N[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)N2

InChI

InChI=1S/C46H78N4O76S17/c51-23(7-4-3-6-22-25-16(15-127-22)48-46(53)50-25)47-9-5-1-2-8-24(52)49-41-36(34(121-138(84,85)86)29(119-136(78,79)80)17(107-41)10-102-128(54,55)56)115-44-39(125-142(96,97)98)33(28(118-135(75,76)77)20(110-44)13-105-131(63,64)65)113-42-37(123-140(90,91)92)31(26(116-133(69,70)71)18(108-42)11-103-129(57,58)59)112-43-38(124-141(93,94)95)32(27(117-134(72,73)74)19(109-43)12-104-130(60,61)62)114-45-40(126-143(99,100)101)35(122-139(87,88)89)30(120-137(81,82)83)21(111-45)14-106-132(66,67)68/h16-22,25-45H,1-15H2,(H,47,51)(H,49,52)(H2,48,50,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/t16-,17+,18+,19+,20+,21+,22-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+/m0/s1