Molecule ID: 56927737

IUPAC Name: 6-[(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyhexanoic acid

Description: The molecule is an azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively. It has a role as a hapten. It is an azabicycloalkane, a monocarboxylic acid and a benzoate ester. It derives from an ecgonine.

SMILES: CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCCCCC(=O)O)[C@@H](OC(=O)c1ccccc1)C2

SELFIES: [C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C@@H1][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O]

InChI: InChI=1S/C22H29NO6/c1-23-16-11-12-17(23)20(22(27)28-13-7-3-6-10-19(24)25)18(14-16)29-21(26)15-8-4-2-5-9-15/h2,4-5,8-9,16-18,20H,3,6-7,10-14H2,1H3,(H,24,25)/t16-,17+,18-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 0.6