(2Z)-2-[azanyl(oxidanyl)methylidene]-4-(dimethylamino)-6-methyl-5,10,11,12a-tetrakis(oxidanyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione; 2-sulfooxybenzoic acid; hydrate

Systemtic Name: (2Z)-2-[azanyl(oxidanyl)methylidene]-4-(dimethylamino)-6-methyl-5,10,11,12a-tetrakis(oxidanyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione; 2-sulfooxybenzoic acid; hydrate Openeye Name: (2Z)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione; 2-sulfooxybenzoic acid; hydrate CAS Name: (2Z)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione; 2-sulfooxybenzoic acid; hydrate IUPAC Name: (2Z)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione; 2-sulfooxybenzoic acid; hydrate Traditional Name: (2Z)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione; 2-sulfoxybenzoic acid; hydrate Formula: C29H32N2O15S MolecularWeight: 680.63378

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O.C1=CC=C(C(=C1)C(=O)O)OS(=O)(=O)O.O

Isomeric SMILES

CC1C2C(C3C(C(=O)/C(=C(\N)/O)/C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O.C1=CC=C(C(=C1)C(=O)O)OS(=O)(=O)O.O

InChI

InChI=1S/C22H24N2O8.C7H6O6S.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3;1-4H,(H,8,9)(H,10,11,12);1H2/b21-13-;;