Molecule ID: 35022418

IUPAC Name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate

Description: The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-keto-PGF1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-keto-PGF1alpha.

SMILES: CCCCCC(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H](O)C[C@H]1O

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

InChI: InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-19,22-23H,2-14H2,1H3,(H,24,25)/p-1/t16-,17-,18+,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 97.7 Ų
- LogP: 4.0