Molecule ID: 71627274

IUPAC Name: 3-carboxy-2,7,9-trihydroxy-4-methyl-6,11-dioxotetracen-5-olate

Description: The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin D3. It is a conjugate acid of a tetracenomycin D3(2-).

SMILES: Cc1c(C(=O)O)c(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc([O-])cc1C3=O

SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][#C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][S][=O]

InChI: InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: 4.3