Molecule ID: 126456502

IUPAC Name: 7-[(1R,2R,3R)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate

Description: The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E1(1-). It is a conjugate base of a 20-hydroxyprostaglandin E1.

SMILES: O=C([O-])CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCCO

SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C@H1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][C][O]

InChI: InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h11-12,15-17,19,21-22,24H,1-10,13-14H2,(H,25,26)/p-1/b12-11+/t15-,16+,17+,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 2.3