[3H]PGF   

GtoPdb Ligand ID: 1957

Synonyms: [3H]dinoprost | [3H]prostaglandin F2alpha
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 97.99
Molecular weight 354.24
XLogP 3.2
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC(C=CC1C(O)CC(C1CC=CCCCC(=O)O)O)O
Isomeric SMILES CCCCC[C@@](/C(=C/[C@@]1([3H])[C@]([3H])(O)C[C@]([C@]1([3H])C/C(=C(\CCCC(=O)O)/[3H])/[3H])([3H])O)/[3H])(O)[3H]
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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/i4T,7T,12T,15T,16T,17T,18T,19T
InChI Key PXGPLTODNUVGFL-WEMOGKSOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-2,3-ditritiooct-1-enyl]-1,2,3,5-tetratritiocyclopentyl]-5,6-ditritiohept-5-enoic acid
Synonyms
[3H]dinoprost | [3H]prostaglandin F2alpha
Database Links
ChEMBL Ligand CHEMBL1628652
GtoPdb PubChem SID 135651570
PubChem CID 10832988
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