[2-methyl-5-(2,3,4,5,6-pentasulfooxyhexanoylamino)-6-phenylmethoxy-3-sulfooxy-oxan-4-yl] hydrogen sulfate

Systemtic Name: [2-methyl-5-(2,3,4,5,6-pentasulfooxyhexanoylamino)-6-phenylmethoxy-3-sulfooxy-oxan-4-yl] hydrogen sulfate Openeye Name: [4-[(2-benzyloxy-6-methyl-4,5-disulfooxy-tetrahydropyran-3-yl)amino]-1-(1,2-disulfooxyethyl)-4-oxo-2,3-disulfooxy-butyl] hydrogen sulfate CAS Name: sulfuric acid [2-methyl-5-[(1-oxo-2,3,4,5,6-pentasulfooxyhexyl)amino]-6-phenylmethoxy-3-sulfooxy-4-oxanyl] ester IUPAC Name: [2-methyl-5-(2,3,4,5,6-pentasulfooxyhexanoylamino)-6-phenylmethoxy-3-sulfooxyoxan-4-yl] hydrogen sulfate Traditional Name: sulfuric acid [4-[(2-benzoxy-6-methyl-4,5-disulfoxy-tetrahydropyran-3-yl)amino]-1-(1,2-disulfoxyethyl)-4-keto-2,3-disulfoxy-butyl] ester Formula: C19H29NO31S7 MolecularWeight: 991.87666

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OCC2=CC=CC=C2)NC(=O)C(C(C(C(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

Isomeric SMILES

CC1C(C(C(C(O1)OCC2=CC=CC=C2)NC(=O)C(C(C(C(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

InChI

InChI=1S/C19H29NO31S7/c1-9-13(47-54(28,29)30)15(49-56(34,35)36)12(19(45-9)43-7-10-5-3-2-4-6-10)20-18(21)17(51-58(40,41)42)16(50-57(37,38)39)14(48-55(31,32)33)11(46-53(25,26)27)8-44-52(22,23)24/h2-6,9,11-17,19H,7-8H2,1H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)