Molecule ID: 443820

IUPAC Name: methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)anthracen-2-yl]acetate

Description: The molecule is the methyl ester of nogalonic acid. It is a methyl ester, a polyketide, a polyphenol and a dihydroxyanthraquinone. It derives from a nogalonic acid. It is a conjugate acid of a methyl nogalonate(1-).

SMILES: COC(=O)Cc1cc2c(c(O)c1C(=O)CC(C)=O)C(=O)c1c(O)cccc1C2=O

SELFIES: [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=O]

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

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: 2.0