Molecule ID: 121232727

IUPAC Name: 3-carbamoyl-2,4,5,6,7-pentahydroxy-11-methyltetracen-1-olate

Description: The molecule is a phenolate anion that is the conjugate base of 4-hydroxy-6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxy-6-methylpretetramide.

SMILES: Cc1c2cccc([O-])c2c(O)c2c(O)c3c(O)c(C(=N)O)c(O)c(O)c3cc12

SELFIES: [C][C][=C][C][=C][C][=C][Branch1][C][O-1][C][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][N][C][=C][Ring2][Ring1][O][Ring1][P]

InChI: InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)/p-1

Molecular Properties:
- Polar Surface Area: 167.0 Ų
- LogP: 5.1