3-carboxy-3,5-bis(oxidanyl)-5-oxidanylidene-pentanoate; 2-[2-[3-[2-(diethylazaniumyl)ethoxycarbonyl]-2-methyl-1-(2-methylphenyl)indol-5-yl]oxyethanoyloxy]ethyl-diethyl-azanium

Systemtic Name: 3-carboxy-3,5-bis(oxidanyl)-5-oxidanylidene-pentanoate; 2-[2-[3-[2-(diethylazaniumyl)ethoxycarbonyl]-2-methyl-1-(2-methylphenyl)indol-5-yl]oxyethanoyloxy]ethyl-diethyl-azanium Openeye Name: 3-carboxy-3,5-dihydroxy-5-oxo-pentanoate; 2-[2-[3-[2-(diethylammonio)ethoxycarbonyl]-2-methyl-1-(o-tolyl)indol-5-yl]oxyacetyl]oxyethyl-diethyl-ammonium CAS Name: 3-carboxy-3,5-dihydroxy-5-oxopentanoate; 2-[[5-[2-[2-(diethylammonio)ethoxy]-2-oxoethoxy]-2-methyl-1-(2-methylphenyl)-3-indolyl]-oxomethoxy]ethyl-diethylammonium IUPAC Name: 3-carboxy-3,5-dihydroxy-5-oxopentanoate; 2-[2-[3-[2-(diethylazaniumyl)ethoxycarbonyl]-2-methyl-1-(2-methylphenyl)indol-5-yl]oxyacetyl]oxyethyl-diethylazanium Traditional Name: 3-carboxy-3,5-dihydroxy-5-keto-valerate; 2-[2-[3-[2-(diethylammonio)ethoxycarbonyl]-2-methyl-1-(o-tolyl)indol-5-yl]oxyacetyl]oxyethyl-diethyl-ammonium Formula: C43H59N3O19 MolecularWeight: 921.93726

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCC[NH+](CC)CC)C)C3=CC=CC=C3C.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O

Isomeric SMILES

CC[NH+](CC)CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCC[NH+](CC)CC)C)C3=CC=CC=C3C.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O

InChI

InChI=1S/C31H43N3O5.2C6H8O7/c1-7-32(8-2)17-19-37-29(35)22-39-25-15-16-28-26(21-25)30(31(36)38-20-18-33(9-3)10-4)24(6)34(28)27-14-12-11-13-23(27)5;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h11-16,21H,7-10,17-20,22H2,1-6H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)