Molecule ID: 51040466

IUPAC Name: [(1S,2S,5R,6R,9R,12S,13S,14S,15S,17R,18S)-9,12,13,17-tetraacetyloxy-6-(furan-3-yl)-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 that is the 15-acetyl derivative of trichagmalin E. It has been isolated from 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 a tiglic acid and a trichagmalin E.

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](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][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch2][Branch1][=C][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][#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][#Branch2][C][C][=Branch1][C][=O][O][C]

InChI: InChI=1S/C40H48O15/c1-11-19(2)33(46)53-35-37(8)18-39(54-22(5)43)38(9,26(37)16-27(45)48-10)25-12-14-36(7)29(28(25)32(51-21(4)42)40(35,39)55-23(6)44)30(50-20(3)41)34(47)52-31(36)24-13-15-49-17-24/h11,13,15,17,25-26,30-32,35H,12,14,16,18H2,1-10H3/b19-11+/t25-,26-,30+,31-,32-,35-,36+,37-,38+,39+,40+/m0/s1

Molecular Properties:
- Polar Surface Area: 197.0 Ų
- LogP: 3.2