13,14-dihydro-15-keto-PGF   

GtoPdb Ligand ID: 1901

Synonyms: Dhk-pgf2alpha
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 94.83
Molecular weight 354.24
XLogP 3.05
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC(=O)CCC1C(O)CC(C1CC=CCCCC(=O)O)O
Isomeric SMILES CCCCCC(=O)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O
InChI InChI=1S/C20H34O5/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/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1
InChI Key VKTIONYPMSCHQI-XAGFEHLVSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
Synonyms
Dhk-pgf2alpha
Database Links
CAS Registry No. 27376-76-7 (source: Scifinder)
ChEBI CHEBI:63976
GtoPdb PubChem SID 135651373
PubChem CID 5283039
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