2-[[2-[[2-acetamido-4-[[3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-methyl-butanoic acid

Systemtic Name: 2-[[2-[[2-acetamido-4-[[3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-methyl-butanoic acid Openeye Name: 2-[[2-[[2-acetamido-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]-4-oxo-butanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-methyl-butanoic acid CAS Name: 2-[[2-[[2-acetamido-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]amino]-1,4-dioxobutyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-3-methylbutanoic acid IUPAC Name: 2-[[2-[[2-acetamido-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-methylbutanoic acid Traditional Name: 2-[[2-[[2-acetamido-4-[(3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl)amino]-4-keto-butanoyl]amino]-3-(4-sulfoxyphenyl)propanoyl]amino]-3-methyl-butyric acid Formula: C28H41N5O15S MolecularWeight: 719.71464

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)OS(=O)(=O)O)NC(=O)C(CC(=O)NC2C(C(C(C(O2)CO)O)O)NC(=O)C)NC(=O)C

Isomeric SMILES

CC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)OS(=O)(=O)O)NC(=O)C(CC(=O)NC2C(C(C(C(O2)CO)O)O)NC(=O)C)NC(=O)C

InChI

InChI=1S/C28H41N5O15S/c1-12(2)21(28(42)43)33-26(41)17(9-15-5-7-16(8-6-15)48-49(44,45)46)31-25(40)18(29-13(3)35)10-20(37)32-27-22(30-14(4)36)24(39)23(38)19(11-34)47-27/h5-8,12,17-19,21-24,27,34,38-39H,9-11H2,1-4H3,(H,29,35)(H,30,36)(H,31,40)(H,32,37)(H,33,41)(H,42,43)(H,44,45,46)