Molecule ID: 122606041

IUPAC Name: 2-methoxy-3,5-dimethyl-6-[(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraenyl]pyran-4-one

Description: The molecule is a member of the class of 4-pyranones that is 2-methoxy-3,5-dimethylpyran-4-one which is substituted at position 6 by a [(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraen-1-yl] group. The immediate precursor of the Streptomyces spectabilis metabolite spectinabilin. It has a role as a bacterial metabolite. It is a member of 4-pyranones, a C-nitro compound, a polyketide and a ketene acetal.

SMILES: COc1oc(CC/C(C)=C/C(C)=C/C(C)=C/C(C)=C/c2ccc([N+](=O)[O-])cc2)c(C)c(=O)c1C

SELFIES: [C][O][C][O][C][Branch2][Ring2][=Branch1][C][C][/C][Branch1][C][C][=C][/C][Branch1][C][C][=C][/C][Branch1][C][C][=C][/C][Branch1][C][C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Branch1][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][#C][C]

InChI: InChI=1S/C28H33NO5/c1-18(8-13-26-22(5)27(30)23(6)28(33-7)34-26)14-19(2)15-20(3)16-21(4)17-24-9-11-25(12-10-24)29(31)32/h9-12,14-17H,8,13H2,1-7H3/b18-14+,19-15+,20-16+,21-17+

Molecular Properties:
- Polar Surface Area: 81.4 Ų
- LogP: 8.2