Molecule ID: 108058

IUPAC Name: methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate

Description: The molecule is a limonoid found in Azadirachta indica. It has a role as a plant metabolite and a pesticide. It is an acetate ester, a limonoid, a member of furans, a cyclic terpene ketone, an enone, a tetracyclic triterpenoid and a methyl ester.

SMILES: COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC

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

InChI: InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 2.3