Molecule ID: 70697858

IUPAC Name: [(1R,2S,3S,5R,6S,7S,8R,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-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 epoxide, an ortho ester and a terpene lactone.

SMILES: CC(C)CC(=O)O[C@@H]1/C=C\C=C\C(=O)O[C@H]2CC[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][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][#C][C@H1][Ring1][Branch1][C]

InChI: InChI=1S/C43H56O13/c1-22(2)19-32(46)51-28-13-9-10-14-31(45)52-30-18-17-29-40(30,49)37(47)39(21-44)35(53-39)33-36-42(50,38(5,48)20-25-15-16-27(28)23(25)3)34-24(4)41(29,33)56-43(54-34,55-36)26-11-7-6-8-12-26/h6-14,22-25,27-30,33-37,44,47-50H,15-21H2,1-5H3/b13-9-,14-10+/t23-,24+,25+,27-,28+,29+,30-,33-,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-/m0/s1

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: 3.4