Molecule ID: 70697768

IUPAC Name: [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] 3-methylbutanoate

Description: The molecule is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an ortho ester, an epoxide and a terpene lactone.

SMILES: CC(C)CC(=O)O[C@@H]1/C=C\C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C

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

InChI: InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/b14-10-,15-11+/t23-,24-,25+,26+,28-,29+,30+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-/m0/s1

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: 3.8