Molecule ID: 146026616

IUPAC Name: 7-carboxy-6-hydroxy-8-methyl-9,10-dioxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,3-diolate

Description: The molecule is the beta configuration has been determined in Fiecchi et al (1981) J. Org. Chem. DOI:10.1021/jo00320a061. for kermesic acid

SMILES: Cc1c(C(=O)O)c([O-])cc2c1C(=O)c1c(cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O)C2=O

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

InChI: InChI=1S/C22H20O12/c1-5-11-6(2-8(24)12(5)22(32)33)15(26)7-3-9(25)14(18(29)13(7)17(11)28)21-20(31)19(30)16(27)10(4-23)34-21/h2-3,10,16,19-21,23-25,27,29-31H,4H2,1H3,(H,32,33)/p-2/t10-,16-,19+,20-,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 228.0 Ų
- LogP: 1.1