isocarbacyclin   Click here for help

GtoPdb Ligand ID: 1934

Synonyms: 9-O-methanoprostaglandin I
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 3
Rotatable bonds 11
Topological polar surface area 77.76
Molecular weight 350.25
XLogP 4
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1C(O)CC2C1CC(=C2)CCCCC(=O)O)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1CC(=C2)CCCCC(=O)O)O
InChI InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+/t16-,17-,18+,19-,20+/m0/s1
InChI Key JANVYOZZTKSZGN-WCAFQOMDSA-N