13,14-dihydro-PGE1   

GtoPdb Ligand ID: 1946

Synonyms: 13,14-dihydro-prostaglandin E1
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 94.83
Molecular weight 356.26
XLogP 3.56
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC(CCC1C(O)CC(=O)C1CCCCCCC(=O)O)O
Isomeric SMILES CCCCC[C@@H](CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)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/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1
InChI Key DPOINJQWXDTOSF-DODZYUBVSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid
Synonyms
13,14-dihydro-prostaglandin E1
Database Links
BindingDB Ligand 82091
CAS Registry No. 19313-28-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1476810
GtoPdb PubChem SID 135651374
PubChem CID 161273
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