cicaprost   

GtoPdb Ligand ID: 1917

Synonyms: ZK 96480 | ZK-96480
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 86.99
Molecular weight 374.21
XLogP 1.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC#CCC(C(C#CC1C(O)CC2C1CC(=CCOCC(=O)O)C2)O)C
Isomeric SMILES CCC#CC[C@@H]([C@@H](C#C[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/COCC(=O)O)/C2)O)C
InChI InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)/b16-9+/t15-,17-,18+,19-,20+,21+/m0/s1
InChI Key ARUGKOZUKWAXDS-SEWALLKFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-{2-[(2E,3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diyn-1-yl]-octahydropentalen-2-ylidene]ethoxy}acetic acid
International Nonproprietary Names
INN number INN
5826 cicaprost
Synonyms
ZK 96480 | ZK-96480
Database Links
CAS Registry No. 94079-80-8 (source: Scifinder)
ChEMBL Ligand CHEMBL160629
DrugCentral Ligand 631
GtoPdb PubChem SID 135650094
PubChem CID 5311044
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