Molecule ID: 46878373

IUPAC Name: [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

Description: The molecule is conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function. It is a conjugate acid of a (6S)-6-hydroxyhyoscyamine.

SMILES: C[NH+]1[C@H]2C[C@H](OC(=O)C(CO)c3ccccc3)C[C@@H]1[C@@H](O)C2

SELFIES: [C][NH1+1][C@H1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring2]

InChI: InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14?,15+,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 71.2 Ų
- LogP: 0.9