Molecule ID: 137333831

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

Description: The molecule is an enolate anion resulting from the deprotonation of the enol moiety of demethyldeoxyspectinabilin. The major species at pH 7.3. It is a conjugate base of a demethyldeoxyspectinabilin.

SMILES: CC(=C\C(C)=C\c1ccc([N+](=O)[O-])cc1)/C=C(C)/C=C(\C)CCc1oc(=O)c(C)c([O-])c1C

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

InChI: InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,29H,7,12H2,1-6H3/p-1/b17-13+,18-14+,19-15+,20-16+

Molecular Properties:
- Polar Surface Area: 95.2 Ų
- LogP: 8.2