Molecule ID: 11657756

IUPAC Name: [(1S,2S,5S,6S,7R,8S,9R,12R)-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5,12-bis(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate

Description: The molecule is a dihydroagarofuran sesquiterpenoid that is beta-dihydroagarofuran substituted by methylbutanoyloxy groups at positions 1 and 6, a hydroxy group at position 4, a benzoyloxy group at position 8, a furancarbonyloxy group at positon 9 and an acetyloxy group at position 13. Isolated from Euonymus nanoides, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a dihydroagarofuran sesquiterpenoid, a bridged compound, a cyclic ether, an acetate ester and a benzoate ester. It derives from a 3-furoic acid and a 2-methylbutyric acid.

SMILES: CCC(C)C(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccoc4)[C@]12COC(C)=O)[C@H]3OC(=O)C(C)CC

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

InChI: InChI=1S/C39H50O13/c1-9-22(3)32(41)48-27-16-18-37(8,45)39-30(50-33(42)23(4)10-2)28(36(6,7)52-39)29(49-34(43)25-14-12-11-13-15-25)31(38(27,39)21-47-24(5)40)51-35(44)26-17-19-46-20-26/h11-15,17,19-20,22-23,27-31,45H,9-10,16,18,21H2,1-8H3/t22?,23?,27-,28+,29-,30+,31-,37-,38-,39-/m0/s1

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: 5.5