Iloprost R-isomer
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
Molecular Identity
Iloprost R-isomer
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID: 51397006
2D Structure
Properties
C22H32O4
Molecular Formula
360.50
Molecular Weight
g/mol
360.2301
Exact Mass
Da
2.8
XLogP
Drug-like (Lipinski: < 5)
77.8
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
4
H-Bond Acceptors
606
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Iloprost R-isomer74843-13-3UNII-AHG2128QW6AHG2128QW6(5E)-5-((3aS,4R,5R,6aS)-5-Hydroxy-4-((1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)hexahydropentalen-2(1H)-ylidene)pentanoic acidPentanoic acid, 5-((3aS,4R,5R,6aS)-hexahydro-5-hydroxy-4-((1E,3S,4R)-3-hydroxy-4-methyl-1-octen-6-ynyl)-2(1H)-pentalenylidene)-, (5E)-(5e)-5-[(3as,4r,5r,6as)-5-Hydroxy-4-[(1e,3s,4r)-3-Hydroxy-4-Methyloct-1-En-6-Yn-1-Yl]hexahydropentalen-2(1h)-Ylidene]pentanoic AcidRefChem:20122516(R)-Iloprost16-(R)-Iloprost(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acidIL2orb1693937SCHEMBL21509107SCHEMBL30184809
Data from PubChem (NCBI)
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