Molecule ID: 52952013

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

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 member of furans, a pentacyclic triterpenoid, a secondary alcohol and a limonoid.

SMILES: CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@]4(C)C5=CC[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]1(C)[C@@H]32

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

InChI: InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 95.2 Ų
- LogP: 4.2