Molecule ID: 145944450

IUPAC Name: (1S,7R,14S)-9-hydroxy-15-aza-17-azoniatetracyclo[12.2.2.13,7.18,12]icosa-3(20),4,8,10,12(19)-pentaen-6-one

Description: The molecule is this is the major tautomer at pH 7.3 of compound 13 of pmid:27690412 It derives from a herquline A(1+).

SMILES: O=C1C=CC2=C[C@@H]1c1cc(ccc1O)C[C@H]1C[NH2+][C@H](CN1)C2

SELFIES: [O][=C][C][=C][C][=C][C@@H1][Ring1][=Branch1][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C@H1][C][NH2+1][C@H1][Branch1][Branch1][C][N][Ring1][=Branch1][C][Ring2][Ring1][C]

InChI: InChI=1S/C18H20N2O2/c21-17-3-1-11-5-13-9-20-14(10-19-13)6-12-2-4-18(22)16(8-12)15(17)7-11/h1-4,7-8,13-15,19-20,22H,5-6,9-10H2/p+1/t13-,14-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 65.9 Ų
- LogP: 1.3