16,16-dimethyl-PGE2   Click here for help

GtoPdb Ligand ID: 1926

Synonyms: 16,16-dimethylprostaglandin E2
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 94.83
Molecular weight 380.26
XLogP 3.48
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC(C(C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O)O)(C)C
Isomeric SMILES CCCCC([C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)(C)C
InChI InChI=1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,19-,20-/m1/s1
InChI Key QAOBBBBDJSWHMU-WMBBNPMCSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
Synonyms Click here for help
16,16-dimethylprostaglandin E2
Database Links Click here for help
CAS Registry No. 39746-25-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1221529
GtoPdb PubChem SID 135651380
PubChem CID 5283066
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