Lubiprostone
7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
Molecular Identity
Lubiprostone
7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
PubChem CID: 157920
2D Structure
Properties
C20H32F2O5
Molecular Formula
390.50
Molecular Weight
g/mol
390.2218
Exact Mass
Da
4
XLogP
Drug-like (Lipinski: < 5)
83.8
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
7
H-Bond Acceptors
525
Complexity
SMILES
Canonical SMILES
SMILES: CCCCC(C1(CCC2C(O1)CC(=O)C2CCCCCCC(=O)O)O)(F)FIsomeric SMILES
SMILES: CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)FSynonyms(20)
LubiprostoneLubiprostone hemiketalSPI-0211lubiprostona7662KG2R6KProstan-1-oic acid, 11,15-epoxy-16,16-difluoro-15-hydroxy-9-oxo-, (11alpha,15R)-7-((1R,4R,6R,9R)-4-(1,1-difluoropentyl)-4-hydroxy-8-oxo-5-oxabicyclo(4.3.0)non-9-yl)heptanoic acid7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-octahydrocyclopenta[b]pyran-5-yl]heptanoic acidlubiprostonumAmitzaSPI02117-((2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta(e)pyran-5-yl)heptanoic acid7-((2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-octahydrocyclopenta(b)pyran-5-yl)heptanoic acid7-[(1R,4R,6R,9R)-4-(1,1-Difluoropentyl)-4-hydroxy-8-oxo-5-oxabicyclo[4.3.0]non-9-yl]heptanoic acid7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[e]pyran-5-yl]heptanoic acid
Data from PubChem (NCBI)
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