Molecule ID: 91825563

IUPAC Name: [(1S,2S,5R,6R,9R,12S,13S,14S,15R,17R,18S)-9,12-diacetyloxy-6-(furan-3-yl)-13,17-dihydroxy-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 metabolite and a plant metabolite. It is an acetate ester, a delta-lactone, 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(O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[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][Branch2][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Ring2][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Branch1][Ring1][P][O][C@@H1][Branch1][#Branch1][O][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/C36H44O13/c1-9-17(2)29(40)49-31-33(6)16-35(42)34(7,22(33)14-23(39)44-8)21-10-12-32(5)25(24(21)28(36(31,35)43)47-19(4)38)26(46-18(3)37)30(41)48-27(32)20-11-13-45-15-20/h9,11,13,15,21-22,26-28,31,42-43H,10,12,14,16H2,1-8H3/b17-9+/t21-,22-,26+,27-,28-,31-,32+,33+,34+,35+,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 185.0 Ų
- LogP: 2.0