Molecule ID: 11467934

IUPAC Name: methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

Description: The molecule is an organic heterotricyclic compound that is a 5'''-epimer of silvestrol. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of dioxanes, an ether, an organic heterotricyclic compound and a methyl ester.

SMILES: COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H]([C@@H](O)CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1

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

InChI: InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31+,32+,33-,34-/m0/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 1.6