Molecule ID: 86289439

IUPAC Name: (E)-4-(3-acetyl-5,7-dihydroxy-4-oxido-10-oxo-9H-anthracen-2-yl)-3-hydroxybut-3-enoate

Description: The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 7-hydroxy groups of tetracenomycin F2. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a tetracenomycin F2(1-).

SMILES: CC(=O)c1c(/C=C(/[O-])CC(=O)O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2

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

InChI: InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/p-2/b13-4+

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: 3.4