Molecule ID: 11317883

IUPAC Name: [(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

Description: The molecule is an insecticide alkaloid isolated from South American plant Ryania speciosa. It has a role as a ryanodine receptor modulator and a phytogenic insecticide. It is an alkaloid and a cyclic hemiketal.

SMILES: CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C

SELFIES: [C][C][Branch1][C][C][C@@][Branch1][C][O][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C@@][Branch1][C][O][C@@][Branch1][C][C][C][C@][Branch1][C][O][O][C@@][Branch1][P][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][C][C@][Ring1][=C][Ring1][Branch2][O][C@@][Ring2][Ring1][C][Branch1][C][O][C@@][Ring2][Ring1][#C][Ring1][#C][C]

InChI: InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 173.0 Ų
- LogP: -0.5