Molecule ID: 52952323

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] 2-methylbutanoate

Description: The molecule is a limonoid that is the 2',3'-dihydro derivative of salannin. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a salannin.

SMILES: CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=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][#Branch1][O][C][Branch1][C][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][Ring2][C][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][=N]

InChI: InChI=1S/C34H46O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h10-11,15,17,21-25,28-30H,9,12-14,16H2,1-8H3/t17?,21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 4.1