Molecule ID: 91825561

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] 2-methylprop-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 methacrylic acid.

SMILES: 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][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/C35H40O12/c1-17(2)28(40)45-30-32(6)16-35(47-19(4)37)33(7,23(32)13-24(38)42-8)22-9-11-31(5)25(21(22)14-34(30,35)46-18(3)36)26(39)29(41)44-27(31)20-10-12-43-15-20/h10,12,15,23,27,30,39H,1,9,11,13-14,16H2,2-8H3/t23-,27-,30-,31+,32+,33+,34+,35+/m0/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: 3.0