Molecule ID: 86583381

IUPAC Name: (1R,2S)-2,7-dihydroxy-1-methoxycarbonyl-2-methyl-4,6,11-trioxo-1,3-dihydrotetracen-5-olate

Description: The molecule is a phenolate anion obtained by deprotonation of the 5-OH group of nogalaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nogalaviketone.

SMILES: COC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@]1(C)O)C(=O)c1c([O-])cccc1C3=O

SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C@][Ring1][N][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=O]

InChI: InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/p-1/t16-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 2.8