Molecule ID: 71581109

IUPAC Name: 8-[(1R,2R,3S,5R)-2-[(Z)-6-carboxyhex-2-enyl]-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid

Description: The molecule is a member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. It has a role as a metabolite. It is a prostaglandins Falpha, an oxo dicarboxylic acid and a ketone. It derives from a 15-oxoprostaglandin F2alpha.

SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@@H](CCC(=O)CCCCC(=O)O)[C@H](O)C[C@@H]1O

SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][\C][C@@H1][C@@H1][Branch1][S][C][C][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@@H1][Ring1][P][O]

InChI: InChI=1S/C20H32O7/c21-14(7-5-6-10-20(26)27)11-12-16-15(17(22)13-18(16)23)8-3-1-2-4-9-19(24)25/h1,3,15-18,22-23H,2,4-13H2,(H,24,25)(H,26,27)/b3-1-/t15-,16-,17+,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: 0.9