Molecule ID: 91825560

IUPAC Name: [(1S,5R,6R,13R,14S,15R,17R,18S)-13,17-diacetyloxy-6-(furan-3-yl)-9-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-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 limonoid, a delta-lactone, a bridged compound, a member of furans, an organic heteropentacyclic compound, an acetate ester, a methyl ester and an enoate ester. It derives from a tiglic acid.

SMILES: C/C=C(\C)C(=O)O[C@H]1[C@]2(C)C[C@]3(OC(C)=O)[C@@]1(OC(C)=O)CC1=C(CC[C@]4(C)C1=C(O)C(=O)O[C@H]4c1ccoc1)[C@]3(C)[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][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][#Branch2][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][=C][Branch2][Ring1][=N][C][C][C@][Branch1][C][C][C][Ring1][#Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch2][C][C][=C][O][C][=Ring1][Branch1][C@][Ring2][Ring1][=C][Branch1][C][C][C@H1][Ring2][Ring2][Ring1][C][C][=Branch1][C][=O][O][C]

InChI: InChI=1S/C36H42O12/c1-9-18(2)29(41)46-31-33(6)17-36(48-20(4)38)34(7,24(33)14-25(39)43-8)23-10-12-32(5)26(22(23)15-35(31,36)47-19(3)37)27(40)30(42)45-28(32)21-11-13-44-16-21/h9,11,13,16,24,28,31,40H,10,12,14-15,17H2,1-8H3/b18-9+/t24-,28-,31-,32+,33+,34+,35+,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: 3.3