Molecule ID: 91825564

IUPAC Name: [(1S,2S,5R,6R,9R,12S,13S,14S,15R,17R,18S)-12,13,17-triacetyloxy-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]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, an enoate ester and a methyl 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@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13OC(C)=O)[C@@H](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][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch2][Branch1][=Branch2][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][#Branch2][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][Ring2][C][C][=C][O][C][=Ring1][Branch1][C@H1][Ring2][Ring2][#Branch1][C][C][=Branch1][C][=O][O][C]

InChI: InChI=1S/C38H46O14/c1-10-18(2)31(44)50-33-35(7)17-37(51-20(4)40)36(8,24(35)15-25(42)46-9)23-11-13-34(6)27(28(43)32(45)49-29(34)22-12-14-47-16-22)26(23)30(48-19(3)39)38(33,37)52-21(5)41/h10,12,14,16,23-24,28-30,33,43H,11,13,15,17H2,1-9H3/b18-10+/t23-,24-,28+,29-,30-,33-,34+,35+,36+,37+,38+/m0/s1

Molecular Properties:
- Polar Surface Area: 191.0 Ų
- LogP: 2.6