Molecule ID: 52952322

IUPAC Name: [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate

Description: The molecule is a natural product found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cinnamate ester, an organic heteropentacyclic compound, a member of furans, a limonoid and a methyl ester.

SMILES: COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@]1(C)[C@@H]23

SELFIES: [C][O][C][=Branch1][C][=O][C][C@H1][C@][Branch1][C][C][C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][C@H1][Ring1][O][O][C@@H1][Ring1][#C][C@@H1][O][C][C@][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring2][Ring2][Branch2][Branch1][C][C][C@@H1][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C38H44O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(41)42-6)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)46-26/h7-15,19,25-29,33-35H,16-18,20H2,1-6H3/b13-12+/t25-,26-,27-,28-,29+,33-,34+,35-,36-,37+,38-/m1/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 4.8