Molecule ID: 14467538

IUPAC Name: methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

Description: The molecule is a limonoid isolated from Azadirachta indica. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic terpene ketone, an enone, a member of furans, a limonoid 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]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23

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

InChI: InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 75.0 Ų
- LogP: 2.4