Molecule ID: 70697879

IUPAC Name: [(1R,2R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16-acetyloxy-18-hydroxy-1,5,10,15-tetramethyl-7-oxo-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate

Description: The molecule is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a butan-4-olide, a limonoid, a pentacyclic triterpenoid and a secondary alcohol. It derives from a tiglic acid.

SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](O)[C@@](C)([C@@H]23)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3[C@H]3COC(=O)C3)[C@]12C

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

InChI: InChI=1S/C33H44O9/c1-8-16(2)29(38)42-28-26-27-31(5,15-40-26)23(41-17(3)34)13-22(36)33(27,7)20-9-10-30(4)21(32(20,28)6)12-19(35)25(30)18-11-24(37)39-14-18/h8,12,18,20,22-23,25-28,36H,9-11,13-15H2,1-7H3/b16-8+/t18-,20+,22+,23-,25-,26-,27+,28-,30-,31-,32-,33+/m1/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 3.7