(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(2S,3R)-3-oxidanyl-2-[6-[2,2,2-tris(fluoranyl)ethanoylamino]hexanoylamino]pent-4-enoxy]oxan-3-yl]oxy-5-oxidanyl-oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

Systemtic Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(2S,3R)-3-oxidanyl-2-[6-[2,2,2-tris(fluoranyl)ethanoylamino]hexanoylamino]pent-4-enoxy]oxan-3-yl]oxy-5-oxidanyl-oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid Openeye Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]pent-4-enoxy]tetrahydropyran-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid CAS Name: (2S,4S,5R,6R)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[[1-oxo-6-[(2,2,2-trifluoro-1-oxoethyl)amino]hexyl]amino]pent-4-enoxy]-3-oxanyl]oxy]-3-hydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]pent-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid Traditional Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R)-3-hydroxy-2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]pent-4-enoxy]-2-methylol-tetrahydropyran-3-yl]oxy-3-hydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid Formula: C44H71F3N4O27 MolecularWeight: 1145.04035

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)CO)OC4C(OC(C(C4O)O)OCC(C(C=C)O)NC(=O)CCCCCNC(=O)C(F)(F)F)CO)O)O

Isomeric SMILES

CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OC[C@@H]([C@@H](C=C)O)NC(=O)CCCCCNC(=O)C(F)(F)F)CO)O)O

InChI

InChI=1S/C44H71F3N4O27/c1-4-19(58)18(51-25(61)8-6-5-7-9-48-41(68)44(45,46)47)15-71-39-32(66)31(65)34(23(13-54)73-39)75-40-33(67)37(35(24(14-55)74-40)76-38-27(50-17(3)57)30(64)29(63)22(12-53)72-38)78-43(42(69)70)10-20(59)26(49-16(2)56)36(77-43)28(62)21(60)11-52/h4,18-24,26-40,52-55,58-60,62-67H,1,5-15H2,2-3H3,(H,48,68)(H,49,56)(H,50,57)(H,51,61)(H,69,70)/t18-,19+,20-,21+,22+,23+,24+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39+,40-,43-/m0/s1