beraprost   

GtoPdb Ligand ID: 1967

Synonyms: MDL 201229 | MDL-201229 | ML 1229 | ML-1229
Compound class: Synthetic organic
Comment: The structure of beraprost as specified by the INN-registered compound is a racemic mixture of two epimers and their enantiomers. The structure shown here does not specfify stereochemistry and represents the mixture.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 86.99
Molecular weight 398.21
XLogP 2.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC#CCC(C(C=CC1C(O)CC2C1c1cccc(c1O2)CCCC(=O)O)O)C
Isomeric SMILES CC#CCC(C(/C=C/C1C(O)CC2C1c1cccc(c1O2)CCCC(=O)O)O)C
InChI InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+
InChI Key CTPOHARTNNSRSR-OUKQBFOZSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-{4-hydroxy-3-[(1E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-9-yl}butanoic acid
International Nonproprietary Names
INN number INN
6261 beraprost
Synonyms
MDL 201229 | MDL-201229 | ML 1229 | ML-1229
Database Links
CAS Registry No. 88430-50-6 (source: Scifinder)
GtoPdb PubChem SID 135649983
PubChem CID 5282428
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Wikipedia Beraprost