Molecule ID: 70697792

IUPAC Name: [(1S,2R,6R,7R,10R,11S,12S,14S,16S)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (E)-2-methylbut-2-enoate

Description: The molecule is a limonoid isolated from Xylocarpus granatum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a limonoid, an enoate ester, a delta-lactone, a member of furans, a bridged compound, an organic heteropentacyclic compound and a methyl ester.

SMILES: C/C=C(\C)C(=O)O[C@H]1C2C[C@@]34O[C@]2(O)[C@@](C)([C@@H](CC(=O)OC)C1(C)C)[C@H]3CC[C@]1(C)[C@H]4CC(=O)O[C@H]1c1ccoc1

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

InChI: InChI=1S/C32H42O9/c1-8-17(2)27(35)40-26-19-15-31-20(30(6,32(19,36)41-31)21(28(26,3)4)13-23(33)37-7)9-11-29(5)22(31)14-24(34)39-25(29)18-10-12-38-16-18/h8,10,12,16,19-22,25-26,36H,9,11,13-15H2,1-7H3/b17-8+/t19?,20-,21+,22-,25+,26+,29-,30-,31-,32+/m1/s1

Molecular Properties:
- Polar Surface Area: 122.0 Ų
- LogP: 4.1