Molecule ID: 5281732

IUPAC Name: [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Description: The molecule is an azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system. It is an azabicycloalkane, a diester and a 2-methylbut-2-enoic acid. It derives from an angelic acid and an isocrotonic acid.

SMILES: C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)[C@H]12

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

InChI: InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 117.0 Ų
- LogP: -0.1