I-BOP   

GtoPdb Ligand ID: 1938

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 75.99
Molecular weight 512.11
XLogP 4.89
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCCC=CCC1C2CCC(C1C=CC(COc1ccc(cc1)I)O)O2
Isomeric SMILES OC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H]([C@@H]1/C=C/[C@H](COc1ccc(cc1)I)O)O2
InChI InChI=1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22-/m1/s1
InChI Key UYFMSCHBODMWON-HBHIRWTLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(Z)-7-[(1S,4R,5R,6R)-5-[(E,3R)-3-hydroxy-4-(4-iodophenoxy)but-1-enyl]-7-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
Database Links
ChEMBL Ligand CHEMBL2113346
GtoPdb PubChem SID 135650364
PubChem CID 5311175
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