Molecule ID: 86289306

IUPAC Name: (1R,3R,4S)-4,7,9-trihydroxy-1,3-dimethyl-5-[(1R,3R,4S)-4,7,9-trihydroxy-1,3-dimethyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-6-yl]-3,4-dihydro-1H-benzo[g]isochromen-10-olate

Description: The molecule is a phenolate anion that is the conjugate base of protoaphin aglucone, obtained by deprotonation of the phenolic hydroxy group at position 7'; major species at pH 7.3. It is a conjugate base of a protoaphin aglucone.

SMILES: C[C@H]1O[C@H](C)[C@@H](O)C2=C1C(=O)c1c(O)cc(O)c(-c3c4c(c(O)c5c(O)cc([O-])cc35)[C@@H](C)O[C@H](C)[C@H]4O)c1C2=O

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

InChI: InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/p-1/t8-,9-,10-,11-,26-,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 197.0 Ų
- LogP: 3.1