compound 25d [PMID: 19502059]   Click here for help

GtoPdb Ligand ID: 2997

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 11
Topological polar surface area 80.59
Molecular weight 475.23
XLogP 7.21
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCC(c1ccccc1)(c1ccc(c(c1)c1ccc(cc1)F)C=CC(CC(CC(=O)[O-])O)O)CC
Isomeric SMILES CCC(c1ccccc1)(c1ccc(c(c1)c1ccc(cc1)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)CC
InChI InChI=1S/C30H33FO4/c1-3-30(4-2,23-8-6-5-7-9-23)24-14-10-21(13-17-26(32)19-27(33)20-29(34)35)28(18-24)22-11-15-25(31)16-12-22/h5-18,26-27,32-33H,3-4,19-20H2,1-2H3,(H,34,35)/p-1/b17-13+/t26-,27-/m1/s1
InChI Key VICOOSNNZUPVHM-IGPZRPDBSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5S,6E)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
Database Links Click here for help
ChEMBL Ligand CHEMBL562679
GtoPdb PubChem SID 135649760
PubChem CID 56947033
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UniChem Connectivity Search for chemical match using the InChIKey VICOOSNNZUPVHM-IGPZRPDBSA-M