(2S,4S,5S,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3-oxidanyl-6-phenylmethoxy-oxan-4-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

Systemtic Name: (2S,4S,5S,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3-oxidanyl-6-phenylmethoxy-oxan-4-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid Openeye Name: (2S,4S,5S,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-6-benzyloxy-3-hydroxy-tetrahydropyran-4-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid CAS Name: (2S,4S,5S,6R)-5-acetamido-2-[[(2R,3R,4S,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-(hydroxymethyl)-4-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-4-oxanyl]oxy]-3,5-dihydroxy-6-(sulfooxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid IUPAC Name: (2S,4S,5S,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phenylmethoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid Traditional Name: (2S,4S,5S,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-methylol-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-6-benzoxy-3-hydroxy-tetrahydropyran-4-yl]oxy-3,5-dihydroxy-6-(sulfoxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid Formula: C54H84N4O36S MolecularWeight: 1397.31496

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)CO)OCC4C(C(C(C(O4)OCC5=CC=CC=C5)NC(=O)C)OC6C(C(C(C(O6)COS(=O)(=O)O)O)OC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O

Isomeric SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)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)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)OCC5=CC=CC=C5)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)COS(=O)(=O)O)O)O[C@@]7(C[C@@H]([C@@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O

InChI

InChI=1S/C54H84N4O36S/c1-18-34(68)40(74)41(75)51(85-18)92-46-33(58-22(5)65)49(87-27(14-61)43(46)90-50-31(56-20(3)63)39(73)36(70)26(13-60)86-50)83-16-28-37(71)44(32(57-21(4)64)48(88-28)82-15-23-9-7-6-8-10-23)91-52-42(76)47(38(72)29(89-52)17-84-95(79,80)81)94-54(53(77)78)11-24(66)30(55-19(2)62)45(93-54)35(69)25(67)12-59/h6-10,18,24-52,59-61,66-76H,11-17H2,1-5H3,(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,77,78)(H,79,80,81)/t18-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42+,43+,44+,45+,46+,47-,48-,49+,50-,51-,52-,54-/m0/s1