Molecule ID: 122391295

IUPAC Name: (1S,10R)-5-hydroxy-4-methoxy-9-azoniatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-one

Description: The molecule is an organic cation obtained by protonation of the tertiary amino group of (4aR,10bS)-noroxomaritidine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (4aR,10bS)-noroxomaritidine. It is an enantiomer of a (4aS,10bR)-noroxomaritidine(1+).

SMILES: COc1cc2c(cc1O)C[NH+]1CC[C@]23C=CC(=O)C[C@@H]13

SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][NH1+1][C][C][C@][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch2][Ring1][#Branch1]

InChI: InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 51.0 Ų
- LogP: 1.4