Molecule ID: 65411

IUPAC Name: (1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione

Description: The molecule is a diterpene triepoxide that is triptobenzene K in which the acylhydroquinone moiety has undergone oxidation to the corresponding triepoxyketone derivative. It has been isolated from the roots of Tripterygium wilfordii. It has a role as an antineoplastic agent, an anti-inflammatory agent and an immunosuppressive agent. It is a cyclic ketone, an organic heteroheptacyclic compound, a diterpene triepoxide and a butenolide.

SMILES: CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O

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

InChI: InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 81.0 Ų
- LogP: 0.7