3-azaniumyl-6-[[1-(8-methoxy-1-oxidanylidene-3,4-dihydroisochromen-3-yl)-3-methyl-butyl]amino]-4,5-bis(oxidanyl)-6-oxidanylidene-hexanoate

Systemtic Name: 3-azaniumyl-6-[[1-(8-methoxy-1-oxidanylidene-3,4-dihydroisochromen-3-yl)-3-methyl-butyl]amino]-4,5-bis(oxidanyl)-6-oxidanylidene-hexanoate Openeye Name: 3-azaniumyl-4,5-dihydroxy-6-[[1-(8-methoxy-1-oxo-isochroman-3-yl)-3-methyl-butyl]amino]-6-oxo-hexanoate CAS Name: 3-ammonio-4,5-dihydroxy-6-[[1-(8-methoxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]amino]-6-oxohexanoate IUPAC Name: 3-azaniumyl-4,5-dihydroxy-6-[[1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoate Traditional Name: 3-ammonio-4,5-dihydroxy-6-keto-6-[[1-(1-keto-8-methoxy-isochroman-3-yl)-3-methyl-butyl]amino]hexanoate Formula: C21H30N2O8 MolecularWeight: 438.4715

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C1CC2=C(C(=CC=C2)OC)C(=O)O1)NC(=O)C(C(C(CC(=O)[O-])[NH3+])O)O

Isomeric SMILES

CC(C)CC(C1CC2=C(C(=CC=C2)OC)C(=O)O1)NC(=O)C(C(C(CC(=O)[O-])[NH3+])O)O

InChI

InChI=1S/C21H30N2O8/c1-10(2)7-13(23-20(28)19(27)18(26)12(22)9-16(24)25)15-8-11-5-4-6-14(30-3)17(11)21(29)31-15/h4-6,10,12-13,15,18-19,26-27H,7-9,22H2,1-3H3,(H,23,28)(H,24,25)