Molecule ID: 443823

IUPAC Name: methyl 2-[4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-dioxoanthracen-2-yl]acetate

Description: The molecule is a dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3. It is a dihydroxyanthraquinone, a polyketide, a polyphenol, a methyl ester and a beta-hydroxy ketone.

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/C21H18O8/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/h3-5,7,9,22-23,27H,6,8H2,1-2H3

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 1.9