Molecule ID: 56927954

IUPAC Name: (1R,2R,9S,10S)-16-hydroxy-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one

Description: The molecule is an organic cation that is the conjugate acid of 17-hydroxylupanine, arising from protonation of the hemiaminal nitrogen; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 17-hydroxylupanine.

SMILES: O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3O

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

InChI: InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/p+1/t10-,11+,12-,13+,15?/m0/s1

Molecular Properties:
- Polar Surface Area: 45.0 Ų
- LogP: 1.1