11-deoxy-PGE1   

GtoPdb Ligand ID: 1925

Synonyms: 11-deoxy-PGE1 | 11-deoxyprostaglandin E1 | doproston
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 74.6
Molecular weight 338.25
XLogP 4.34
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)O)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
InChI Key DPNOTBLPQOITGU-LDDQNKHRSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
Synonyms
11-deoxy-PGE1 | 11-deoxyprostaglandin E1 | doproston
Database Links
CAS Registry No. 37786-00-8 (source: Scifinder)
ChEMBL Ligand CHEMBL3246389
GtoPdb PubChem SID 135651369
PubChem CID 5283055
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