ONO-AE-248   Click here for help

GtoPdb Ligand ID: 1931

Synonyms: 11,15-O-dimethyl-PGE2
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 14
Topological polar surface area 72.83
Molecular weight 380.26
XLogP 3.83
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1C(OC)CC(=O)C1CC=CCCCC(=O)O)OC
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H](OC)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC
InChI InChI=1S/C22H36O5/c1-4-5-8-11-17(26-2)14-15-19-18(20(23)16-21(19)27-3)12-9-6-7-10-13-22(24)25/h6,9,14-15,17-19,21H,4-5,7-8,10-13,16H2,1-3H3,(H,24,25)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1
InChI Key MXDQOCKVVLKVJS-QKIVIXBWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
Synonyms Click here for help
11,15-O-dimethyl-PGE2
Database Links Click here for help
GtoPdb PubChem SID 135650769
PubChem CID 5311229
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