isocarbacyclin   Click here for help

GtoPdb Ligand ID: 1934

Synonyms: 9-O-methanoprostaglandin I
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
Synonyms Click here for help
9-O-methanoprostaglandin I
Database Links Click here for help
GtoPdb PubChem SID 135650430
PubChem CID 5311244
Search Google for chemical match using the InChIKey JANVYOZZTKSZGN-WCAFQOMDSA-N
Search Google for chemicals with the same backbone JANVYOZZTKSZGN
Search UniChem for chemical match using the InChIKey JANVYOZZTKSZGN-WCAFQOMDSA-N
Search UniChem for chemicals with the same backbone JANVYOZZTKSZGN