Molecule ID: 441145

IUPAC Name: (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

Description: The molecule is a spiroketal, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotozoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle. It has a role as a coccidiostat, an antifungal agent and an ionophore. It is a monocarboxylic acid, a cyclic hemiketal, a spiroketal and a polyether antibiotic.

SMILES: CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1

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

InChI: InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: 4.2