Molecule ID: 51039126

IUPAC Name: [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxypyridin-3-yl]oxymethyl 2-methylpropanoate

Description: The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 3-[(isobutyryloxy)methoxy]-4-methoxypyridine-2-carboxylic acid with the amino group of (3S,6S,7R,8R)-3-amino-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate. Introduced by Dow AgroSciences, it is an antibiotic fungicide with a new target site for disease control in Septoria species. It has a role as an agrochemical. It is an antibiotic fungicide, a member of pyridines, a lactone, an acetal and a secondary carboxamide.

SMILES: COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OCOC(=O)C(C)C

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

InChI: InChI=1S/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34)/t19-,21+,22-,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: 4.4