Molecule ID: 56927736

IUPAC Name: 3-[6-[(1R,2R,3S,5S)-3-[hydroxy(phenyl)phosphoryl]oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]oxyhexanoylamino]propanoic acid

Description: The molecule is an azabicycloalkane that consists of ecgonine having phenylphosphonyl and alkyl groups attached to the hydroxy and carboxy groups respectively. Used as a transition state analogue of cocaine. It has a role as a hapten. It is an azabicycloalkane, a beta-alanine derivative and an organic phosphonate. It derives from an ecgonine.

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

SELFIES: [C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][P][O][P][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][P]

InChI: InChI=1S/C24H35N2O8P/c1-26-17-11-12-19(26)23(20(16-17)34-35(31,32)18-8-4-2-5-9-18)24(30)33-15-7-3-6-10-21(27)25-14-13-22(28)29/h2,4-5,8-9,17,19-20,23H,3,6-7,10-16H2,1H3,(H,25,27)(H,28,29)(H,31,32)/t17-,19+,20-,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 143.0 Ų
- LogP: -1.3