Molecule ID: 5281897

IUPAC Name: (1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one

Description: The molecule is a macrolide and an agent highly effective against plant-pathogenic fungi. It was extensively researched for agricultural use until it was discovered to be a teratogen. It has a role as a bacterial metabolite, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a teratogenic agent. It is a macrolide, an ether, a cyclic hemiketal and an olefinic compound.

SMILES: CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@H]([C@@H](C)[C@H](O)[C@H]2OC)[C@@H](C)/C=C/[C@H]1OC

SELFIES: [C][O][C@H1][C][C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@][Branch1][C][O][O][C@H1][Branch1][=C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][C@@H1][Branch1][C][C][/C][=C][/C@H1][Ring2][Ring1][P][O][C]

InChI: InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 3.5