Molecule ID: 443059

IUPAC Name: (1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

Description: The molecule is a spinosyn in which the sugar amino and hydroxy groups are globally methylated. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide.

SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1

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

InChI: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 4.9