Molecule ID: 25111945

IUPAC Name: (1R,3S,9S,11S,17S)-3-(furan-3-yl)-4,15-dioxahexacyclo[9.6.1.01,9.02,6.09,17.013,17]octadeca-2(6),7,12-triene-5,14-dione

Description: The molecule is a diterpenoid with a rearranged neo-clerodane skeleton isolated from Salvia leucantha and has been shown exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a gamma-lactone, a member of furans and a bridged compound.

SMILES: O=C1OC[C@@]23C1=C[C@H]1C[C@@]24C=CC2=C([C@@H](c5ccoc5)OC2=O)[C@]43C1

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

InChI: InChI=1S/C20H14O5/c21-16-12-1-3-18-6-10-5-13-17(22)24-9-20(13,18)19(18,7-10)14(12)15(25-16)11-2-4-23-8-11/h1-5,8,10,15H,6-7,9H2/t10-,15+,18+,19+,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 65.7 Ų
- LogP: 2.0