Molecule ID: 46878479

IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-oxido-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]propanoate

Description: The molecule is dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups. It is a conjugate base of a ternatin C5.

SMILES: O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(=O)cc-3oc2-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,40,44-53H,6-9H2,(H,41,42)/p-2/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1

Molecular Properties:
- Polar Surface Area: 414.0 Ų
- LogP: -4.1