Molecule ID: 51040254

IUPAC Name: [(1S,2S,5R,6R,9R,12S,13S,14S,15S,17R,18S)-9-acetyloxy-6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-12-(2-methylpropanoyloxy)-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, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from an isobutyric acid, a tiglic acid and a trichagmalin C.

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](OC(=O)C(C)C)[C@@]13O)[C@@H](OC(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][=N][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][=Branch2][=C][Ring1][#Branch1][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][=Branch1][C][C][=C][O][C][=Ring1][Branch1][C@H1][Ring2][Ring2][=Branch1][C][C][=Branch1][C][=O][O][C]

InChI: InChI=1S/C38H48O13/c1-10-19(4)31(42)51-33-35(7)17-37(44)36(8,23(35)15-24(40)46-9)22-11-13-34(6)26(25(22)29(38(33,37)45)50-30(41)18(2)3)27(48-20(5)39)32(43)49-28(34)21-12-14-47-16-21/h10,12,14,16,18,22-23,27-29,33,44-45H,11,13,15,17H2,1-9H3/b19-10+/t22-,23-,27+,28-,29-,33-,34+,35-,36+,37+,38+/m0/s1

Molecular Properties:
- Polar Surface Area: 185.0 Ų
- LogP: 3.1