Molecule ID: 12816584

IUPAC Name: methyl 7-[(1S,2S,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate

Description: The molecule is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the enantiomer of the pharmacologically active diastereoisomeric component of misoprostol. It is an enantiomer of an (11R,16S)-misoprostol.

SMILES: CCCC[C@@](C)(O)C/C=C/[C@H]1[C@H](CCCCCCC(=O)OC)C(=O)C[C@@H]1O

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

InChI: InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 3.7