(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-oxane-2-carboxylic acid

Systemtic Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-oxane-2-carboxylic acid Openeye Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-4,5-dimethoxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-4,5-dimethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-2-carboxy-6-[[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)-3-oxanyl]oxy]-4,5-dimethoxy-3-oxanyl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)-3-oxanyl]oxy]-4,5-dimethoxy-3-[[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(sulfooxymethyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfoxy-2-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-4,5-dimethoxy-tetrahydropyran-3-yl]oxy-4,5-disulfoxy-2-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-4,5-dimethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(sulfoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid Formula: C39H66O46S6 MolecularWeight: 1463.30374

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1C(OC(C(C1OC)OC)OC2C(C(C(OC2C(=O)O)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(OC(C(C5OC)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O

Isomeric SMILES

CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]4C(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OC)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O

InChI

InChI=1S/C39H66O46S6/c1-62-16-13(10-71-86(44,45)46)75-36(28(67-6)19(16)63-2)79-23-21(65-4)30(69-8)38(82-26(23)33(40)41)78-18-15(12-73-88(50,51)52)76-39(32(85-91(59,60)61)25(18)83-89(53,54)55)80-24-22(66-5)29(68-7)37(81-27(24)34(42)43)77-17-14(11-72-87(47,48)49)74-35(70-9)31(20(17)64-3)84-90(56,57)58/h13-32,35-39H,10-12H2,1-9H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,35+,36-,37-,38-,39-/m1/s1