Molecule ID: 121596193

IUPAC Name: [(1S,2R,4S,5R,6S,7R,8S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate

Description: The molecule is a dihydroagarofuran sesquiterpenoid that is isolated from Tripterygium wilfordii. It has a role as an antiviral agent and a plant metabolite. It is a bridged compound, a benzoate ester, an acetate ester, a dihydroagarofuran sesquiterpenoid, an organic heterotricyclic compound, an oxacycle and a tertiary alcohol.

SMILES: CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@](C)(O)[C@@]13OC2(C)C

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

InChI: InChI=1S/C33H38O11/c1-18(34)40-25-22(36)17-31(5,39)33-26(41-19(2)35)23(30(3,4)44-33)24(42-28(37)20-13-9-7-10-14-20)27(32(25,33)6)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25-,26+,27-,31+,32-,33-/m0/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: 3.3