disodium 13,13-dimethyl-1,7,9-tris(oxidanyl)-8-oxidanylidene-3-pentyl-11-sulfonatooxy-5,6-dihydrobenzo[a]tetracene-2-carboxylate

Systemtic Name: disodium 13,13-dimethyl-1,7,9-tris(oxidanyl)-8-oxidanylidene-3-pentyl-11-sulfonatooxy-5,6-dihydrobenzo[a]tetracene-2-carboxylate Openeye Name: disodium 1,7,9-trihydroxy-13,13-dimethyl-8-oxo-3-pentyl-11-sulfonatooxy-5,6-dihydrobenzo[a]tetracene-2-carboxylate CAS Name: disodium 1,7,9-trihydroxy-13,13-dimethyl-8-oxo-3-pentyl-11-sulfonatooxy-5,6-dihydrobenzo[a]tetracene-2-carboxylate IUPAC Name: disodium 1,7,9-trihydroxy-13,13-dimethyl-8-oxo-3-pentyl-11-sulfonatooxy-5,6-dihydrobenzo[a]tetracene-2-carboxylate Traditional Name: disodium 3-amyl-1,7,9-trihydroxy-8-keto-13,13-dimethyl-11-sulfato-5,6-dihydrobenzo[a]tetracene-2-carboxylate Formula: C30H28Na2O10S MolecularWeight: 626.58186

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C(C(=C2C(=C1)CCC3=C(C4=C(C=C32)C(C5=CC(=CC(=C5C4=O)O)OS(=O)(=O)[O-])(C)C)O)O)C(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCCCCC1=C(C(=C2C(=C1)CCC3=C(C4=C(C=C32)C(C5=CC(=CC(=C5C4=O)O)OS(=O)(=O)[O-])(C)C)O)O)C(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C30H30O10S.2Na/c1-4-5-6-7-14-10-15-8-9-17-18(22(15)27(33)23(14)29(35)36)13-20-25(26(17)32)28(34)24-19(30(20,2)3)11-16(12-21(24)31)40-41(37,38)39;;/h10-13,31-33H,4-9H2,1-3H3,(H,35,36)(H,37,38,39);;/q;2*+1/p-2