8-[[(2S)-2-carboxypyrrolidin-1-ium-1-yl]methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxidanylidene-chromen-7-olate

Systemtic Name: 8-[[(2S)-2-carboxypyrrolidin-1-ium-1-yl]methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxidanylidene-chromen-7-olate Openeye Name: 8-[[(2S)-2-carboxypyrrolidin-1-ium-1-yl]methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-chromen-7-olate CAS Name: 8-[[(2S)-2-carboxy-1-pyrrolidin-1-iumyl]methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-1-benzopyran-7-olate IUPAC Name: 8-[[(2S)-2-carboxypyrrolidin-1-ium-1-yl]methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-olate Traditional Name: 8-[[(2S)-2-carboxypyrrolidin-1-ium-1-yl]methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-keto-2-methyl-chromen-7-olate Formula: C25H25NO7 MolecularWeight: 451.4685

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)C2=C(O1)C(=C(C=C2)[O-])C[NH+]3CCCC3C(=O)O)C4=CC5=C(C=C4)OCCCO5

Isomeric SMILES

CC1=C(C(=O)C2=C(O1)C(=C(C=C2)[O-])C[NH+]3CCC[C@H]3C(=O)O)C4=CC5=C(C=C4)OCCCO5

InChI

InChI=1S/C25H25NO7/c1-14-22(15-5-8-20-21(12-15)32-11-3-10-31-20)23(28)16-6-7-19(27)17(24(16)33-14)13-26-9-2-4-18(26)25(29)30/h5-8,12,18,27H,2-4,9-11,13H2,1H3,(H,29,30)/t18-/m0/s1