Molecule ID: 136041703

IUPAC Name: (1Z)-1-[(2R,3S,9R)-8,8-dimethyl-4,6-dioxo-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraen-5-ylidene]ethanolate

Description: The molecule is an organic anion that is the conjugate base of alpha-cyclopiazonic acid; major species at pH 7.3. It is a conjugate base of an alpha-cyclopiazonic acid.

SMILES: C/C([O-])=C1\C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O

SELFIES: [C][/C][Branch1][C][O-1][=C][\C][=Branch1][C][=O][C@@H1][C@H1][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring1][N][C][Branch1][C][C][Branch1][C][C][N][Ring1][P][C][Ring2][Ring1][Branch1][=O]

InChI: InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/p-1/b14-9-/t12-,16+,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 76.2 Ų
- LogP: 3.0