(2S,3S,4S,5S)-5-[4-[(E)-2-methyl-3-oxidanylidene-3-[[4,6,7-tris(oxidanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]amino]prop-1-enyl]-2-oxidanyl-phenoxy]-3,4-bis(oxidanyl)oxolane-2-carboxylic acid

Systemtic Name: (2S,3S,4S,5S)-5-[4-[(E)-2-methyl-3-oxidanylidene-3-[[4,6,7-tris(oxidanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]amino]prop-1-enyl]-2-oxidanyl-phenoxy]-3,4-bis(oxidanyl)oxolane-2-carboxylic acid Openeye Name: (2S,3S,4S,5S)-3,4-dihydroxy-5-[2-hydroxy-4-[(E)-2-methyl-3-oxo-3-[(4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)amino]prop-1-enyl]phenoxy]tetrahydrofuran-2-carboxylic acid CAS Name: (2S,3S,4S,5S)-3,4-dihydroxy-5-[2-hydroxy-4-[(E)-2-methyl-3-oxo-3-[(4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)amino]prop-1-enyl]phenoxy]-2-oxolanecarboxylic acid IUPAC Name: (2S,3S,4S,5S)-3,4-dihydroxy-5-[2-hydroxy-4-[(E)-2-methyl-3-oxo-3-[(4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)amino]prop-1-enyl]phenoxy]oxolane-2-carboxylic acid Traditional Name: (2S,3S,4S,5S)-3,4-dihydroxy-5-[2-hydroxy-4-[(E)-3-keto-2-methyl-3-[(4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)amino]prop-1-enyl]phenoxy]tetrahydrofuran-2-carboxylic acid Formula: C22H27NO13 MolecularWeight: 513.44868

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC1=CC(=C(C=C1)OC2C(C(C(O2)C(=O)O)O)O)O)C(=O)NC3C(C(C4C(C3O)OCO4)O)O

Isomeric SMILES

C/C(=C\C1=CC(=C(C=C1)O[C@H]2[C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C(=O)NC3C(C(C4C(C3O)OCO4)O)O

InChI

InChI=1S/C22H27NO13/c1-7(20(30)23-11-12(25)14(27)18-17(13(11)26)33-6-34-18)4-8-2-3-10(9(24)5-8)35-22-16(29)15(28)19(36-22)21(31)32/h2-5,11-19,22,24-29H,6H2,1H3,(H,23,30)(H,31,32)/b7-4+/t11?,12?,13?,14?,15-,16-,17?,18?,19-,22+/m0/s1