Molecule ID: 91825565

IUPAC Name: [(1S,2S,5R,6R,9R,12S,13R,14S,15R,17R,18S)-6-(furan-3-yl)-12,13,17-trihydroxy-9-(2-hydroxy-2-methylpropanoyl)oxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate

Description: The molecule is a limonoid with a phragmalin skeleton isolated from the leaves of 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 an enoate ester. It derives from a tiglic acid and a 2-hydroxyisobutyric acid.

SMILES: C/C=C(\C)C(=O)O[C@H]1[C@]2(C)C[C@@]3(O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](O)[C@@]13O)[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC

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

InChI: InChI=1S/C36H46O13/c1-9-17(2)27(39)49-29-33(6)16-35(43)34(7,20(33)14-21(37)45-8)19-10-12-32(5)23(22(19)25(38)36(29,35)44)24(47-30(41)31(3,4)42)28(40)48-26(32)18-11-13-46-15-18/h9,11,13,15,19-20,24-26,29,38,42-44H,10,12,14,16H2,1-8H3/b17-9+/t19-,20-,24+,25-,26-,29-,32+,33+,34+,35+,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 199.0 Ų
- LogP: 1.4