Molecule ID: 16109787

IUPAC Name: [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate

Description: The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 1, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 2. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a benzoate ester, an organic heterotricyclic compound, a bridged compound and a secondary alcohol.

SMILES: CC(=O)O[C@H]1[C@@H](O)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12COC(=O)c1ccccc1)[C@H]3OC(=O)c1ccccc1

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

InChI: InChI=1S/C38H40O10/c1-23-20-29(40)32(45-24(2)39)37(22-44-33(41)25-14-8-5-9-15-25)30(46-34(42)26-16-10-6-11-17-26)21-28-31(38(23,37)48-36(28,3)4)47-35(43)27-18-12-7-13-19-27/h5-19,23,28-32,40H,20-22H2,1-4H3/t23-,28-,29+,30+,31-,32+,37-,38-/m1/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: 5.9