(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azanyl-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azanyl-6-[(2R,3S,4R,5R,6R)-2-carboxy-4,5-bis(oxidanyl)-6-propan-2-yloxy-oxan-3-yl]oxy-4-oxidanyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azanyl-4,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid

Systemtic Name: (2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azanyl-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azanyl-6-[(2R,3S,4R,5R,6R)-2-carboxy-4,5-bis(oxidanyl)-6-propan-2-yloxy-oxan-3-yl]oxy-4-oxidanyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azanyl-4,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid Openeye Name: (2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-isopropoxy-tetrahydropyran-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-2-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4-benzyloxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid CAS Name: (2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-propan-2-yloxy-3-oxanyl]oxy]-4-hydroxy-2-(sulfooxymethyl)-3-oxanyl]oxy]-2-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-4-phenylmethoxy-2-(sulfooxymethyl)-3-oxanyl]oxy]-3-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(sulfooxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-2-oxanecarboxylic acid IUPAC Name: (2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-propan-2-yloxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-phenylmethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid Traditional Name: (2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-isopropoxy-tetrahydropyran-3-yl]oxy-4-hydroxy-2-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-2-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-4-benzoxy-2-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(sulfoxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid Formula: C46H71N3O40S3 MolecularWeight: 1402.24704

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)COS(=O)(=O)O)OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)COS(=O)(=O)O)OC5C(C(C(C(O5)C(=O)O)OC6C(C(C(C(O6)COS(=O)(=O)O)O)O)N)O)O)OCC7=CC=CC=C7)N)O)O)O)N)O)O

Isomeric SMILES

CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)C(=O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COS(=O)(=O)O)O)O)N)O)O)OCC7=CC=CC=C7)N)O)O)O)N)O)O

InChI

InChI=1S/C46H71N3O40S3/c1-12(2)78-44-26(56)23(53)32(35(87-44)38(59)60)85-42-18(48)22(52)29(15(80-42)10-76-91(68,69)70)82-45-27(57)24(54)34(37(88-45)40(63)64)86-43-19(49)31(74-8-13-6-4-3-5-7-13)30(16(81-43)11-77-92(71,72)73)83-46-28(58)25(55)33(36(89-46)39(61)62)84-41-17(47)21(51)20(50)14(79-41)9-75-90(65,66)67/h3-7,12,14-37,41-46,50-58H,8-11,47-49H2,1-2H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,41-,42-,43-,44-,45-,46-/m1/s1