Molecule ID: 51040682

IUPAC Name: [(1S,2S,5R,6R,9R,12S,13S,14S,15S,17R,18S)-12,17-diacetyloxy-6-(furan-3-yl)-13-hydroxy-9-(2-hydroxy-2-methylpropanoyl)oxy-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 1,30-diacetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a 2-hydroxyisobutyric acid, a tiglic acid and a trichagmalin F.

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@@]13O)[C@@H](OC(=O)C(C)(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][S][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Branch1][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2][O][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][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/C40H50O15/c1-11-19(2)31(44)54-33-37(8)18-39(55-21(4)42)38(9,24(37)16-25(43)49-10)23-12-14-36(7)27(26(23)30(40(33,39)48)51-20(3)41)28(52-34(46)35(5,6)47)32(45)53-29(36)22-13-15-50-17-22/h11,13,15,17,23-24,28-30,33,47-48H,12,14,16,18H2,1-10H3/b19-11+/t23-,24-,28+,29-,30-,33-,36+,37-,38+,39+,40+/m0/s1

Molecular Properties:
- Polar Surface Area: 211.0 Ų
- LogP: 2.5