Molecule ID: 185781

IUPAC Name: [(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate

Description: The molecule is a cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea. It has a role as a mycotoxin.

SMILES: CC(=O)O[C@H]1C[C@@H](C)[C@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C=O

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

InChI: InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 80.7 Ų
- LogP: 1.7