Molecule ID: 136948128

IUPAC Name: 2-[(1R,3S)-8-[(1R,3S)-3-(carboxylatomethyl)-6,9,10-trihydroxy-1-methyl-5-oxido-3,4-dihydro-1H-benzo[g]isochromen-8-yl]-1-methyl-5,6,9,10-tetraoxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

Description: The molecule is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups as well as the 10'-hydroxy group of actinorhodin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an actinorhodin.

SMILES: C[C@H]1O[C@H](CC(=O)[O-])Cc2c1c(O)c1c(O)c(-c3cc(=O)c4c(=O)c5c(c(=O)c=4c3=O)[C@@H](C)O[C@H](CC(=O)[O-])C5)cc([O-])c1c2O

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

InChI: InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33,39,41,43H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-3/t9-,10-,11+,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 251.0 Ų
- LogP: 3.8