hexanedioate; 1-(3-methoxy-4-oxidanyl-phenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate

Systemtic Name: hexanedioate; 1-(3-methoxy-4-oxidanyl-phenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate Openeye Name: hexanedioate; 1-(4-hydroxy-3-methoxy-phenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate CAS Name: hexanedioate; 1-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate IUPAC Name: hexanedioate; 1-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate Traditional Name: adipate; 1-(4-hydroxy-3-methoxy-phenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate Formula: C76H86N4O25-4 MolecularWeight: 1455.50784

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O.COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O.COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O.COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O.C(CCC(=O)[O-])CC(=O)[O-].C(CCC(=O)[O-])CC(=O)[O-].O

Isomeric SMILES

COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O.COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O.COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O.COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O.C(CCC(=O)[O-])CC(=O)[O-].C(CCC(=O)[O-])CC(=O)[O-].O

InChI

InChI=1S/4C16H17NO4.2C6H10O4.H2O/c4*1-21-15-6-9(2-5-13(15)19)16-11-4-3-10(18)7-12(11)14(20)8-17-16;2*7-5(8)3-1-2-4-6(9)10;/h4*2-7,14,16-20H,8H2,1H3;2*1-4H2,(H,7,8)(H,9,10);1H2/p-4