Molecule ID: 14458886

IUPAC Name: [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-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)-2-methylbut-2-enoate

Description: The molecule is a limonoid that is salannin in which the acetyloxy group at position 6 is replaced by a hydroxy group. It has been isolated from Azadirachta indica. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid and a salannin.

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

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

InChI: InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 3.4