Molecule ID: 21725522

IUPAC Name: dimethyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22S,23R,25S,26R)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16-dimethyl-25-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4,22-dicarboxylate

Description: The molecule is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an ether and a methyl ester. It derives from a tiglic acid.

SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@H]4O[C@]5(C)[C@H]6C[C@H](O[C@@H]7OC=C[C@@]76O)[C@]5(O)[C@@]4(C)[C@@H]4[C@@](OC)(C(=O)OC)OC[C@@]14[C@@H]32

SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][O][C@H1][C@H1][O][C@][Branch1][C][C][C@H1][C][C@H1][Branch1][N][O][C@@H1][O][C][=C][C@@][Ring1][Branch1][Ring1][=Branch2][O][C@][Ring1][=N][Branch1][C][O][C@@][Ring1][P][Branch1][C][C][C@@H1][C@@][Branch1][Ring1][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][C][C@@][Ring2][Ring2][N][Ring1][O][C@@H1][Ring2][Ring1][#C][Ring2][Ring2][=Branch1]

InChI: InChI=1S/C36H46O16/c1-9-16(2)25(38)50-19-13-20(49-17(3)37)33(27(39)43-6)14-47-22-23(33)32(19)15-48-35(45-8,28(40)44-7)26(32)30(4)24(22)52-31(5)18-12-21(36(30,31)42)51-29-34(18,41)10-11-46-29/h9-11,18-24,26,29,41-42H,12-15H2,1-8H3/b16-9+/t18-,19+,20-,21+,22-,23-,24-,26+,29+,30-,31-,32+,33+,34+,35+,36+/m1/s1

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: -0.1