Molecule ID: 70698011

IUPAC Name: [(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylbutanoate

Description: The molecule is a limonoid based on a mexicanolide-type skeleton isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a 2-methylbutyric acid.

SMILES: CCC(C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13[C@@H]1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CC[C@H]23

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

InChI: InChI=1S/C32H42O10/c1-8-16(2)24(35)41-26-28(3,4)19(13-21(33)38-7)30(6)18-9-11-29(5)20(32(18)27(42-32)31(26,37)25(30)36)14-22(34)40-23(29)17-10-12-39-15-17/h10,12,15-16,18-20,23,26-27,37H,8-9,11,13-14H2,1-7H3/t16?,18-,19+,20-,23+,26+,27-,29-,30-,31+,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: 3.2