Cobiprostone
7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
Molecular Identity
Cobiprostone
7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
PubChem CID: 16757521
2D Structure
Properties
C21H34F2O5
Molecular Formula
404.50
Molecular Weight
g/mol
404.2374
Exact Mass
Da
4.4
XLogP
Drug-like (Lipinski: < 5)
83.8
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
7
H-Bond Acceptors
553
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Cobiprostone333963-42-1cobiprostonaIL870Q3Z8IDTXSID80187025Cyclopenta(b)pyran-5-heptanoic acid, 2-((3S)-1,1-difluoro-3-methylpentyl)octahydro-2-hydroxy-6-oxo-, (2R,4aR,5R,7aR)-cobiprostonumRefChem:127286DTXCID901095167-((2R,4aR,5R,7aR)-2-((3S)-1,1-difluoro-3-methylpentyl)-2-hydroxy-6-oxo-octahydrocyclopenta(b)pyran-5-yl)heptanoic acidSPI-8811Cobiprostone (USAN)Cobiprostone [USAN]SPI 88117-((2R,4aR,5R,7aR)-2-((S)-1,1-Difluoro-3-methylpentyl)-2-hydroxy-6-oxooctahydrocyclopenta[b]pyran-5-yl)heptanoic acid
Data from PubChem (NCBI)
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