compound 1a [PMID: 2153213]   Click here for help

GtoPdb Ligand ID: 2987

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 85
Molecular weight 408.16
XLogP 3.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(C=Cc1c(cn(c1C)c1ccccc1)c1ccc(cc1)F)O)CC(=O)[O-]
Isomeric SMILES O[C@H](C[C@@H](/C=C/c1c(cn(c1C)c1ccccc1)c1ccc(cc1)F)O)CC(=O)[O-]
InChI InChI=1S/C24H24FNO4/c1-16-22(12-11-20(27)13-21(28)14-24(29)30)23(17-7-9-18(25)10-8-17)15-26(16)19-5-3-2-4-6-19/h2-12,15,20-21,27-28H,13-14H2,1H3,(H,29,30)/p-1/b12-11+/t20-,21-/m1/s1
InChI Key FQMQFMROIGKGDU-LKWCPCFXSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-methyl-1-phenyl-1H-pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
Database Links Click here for help
GtoPdb PubChem SID 135649765
PubChem CID 56947037
Search Google for chemical match using the InChIKey FQMQFMROIGKGDU-LKWCPCFXSA-M
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UniChem Connectivity Search for chemical match using the InChIKey FQMQFMROIGKGDU-LKWCPCFXSA-M