Molecule ID: 10347702

IUPAC Name: [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

Description: The molecule is a sesquiterpenoid obtained by formal condensation of the carboxy group of aristolochic acid with the hydroxy group of (1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-ol. It has a role as a plant metabolite. It is an aromatic ester, an organic heterotetracyclic compound, a C-nitro compound, a cyclic acetal, an aromatic ether, an enal, a macrocycle and a sesquiterpenoid. It derives from an aristolochic acid.

SMILES: COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O[C@H]3/C=C(\C=O)CC/C=C(\C)CC/C=C(\C)C3)cc3c(c12)OCO3

SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C@H1][/C][=C][Branch1][Ring1][\C][=O][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][Ring1][S][C][=C][C][=Branch1][Branch2][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][S][O][C][O][Ring1][=Branch1]

InChI: InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14-/t22-/m1/s1

Molecular Properties:
- Polar Surface Area: 117.0 Ų
- LogP: 6.4