Molecule ID: 86289340

IUPAC Name: (7R,9R,10S,12S,18R,20R,21S,23S)-12,23,30-trihydroxy-7,9,18,20-tetramethyl-14,25-dioxo-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(28),2,4(27),5,15,17(29),26(30)-heptaen-16-olate

Description: The molecule is a phenolate anion obtained by deprotonation of one of the two phenolic hydroxy groups of xanthoaphin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthoaphin.

SMILES: C[C@H]1O[C@H](C)[C@H]2O[C@@]3(O)CC(=O)c4c(O)c5c6c7c8c9c(c([O-])c1c2c9c3c47)C(=O)C[C@]8(O)O[C@@H]6[C@@H](C)O[C@@H]5C

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

InChI: InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/p-1/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: 1.5