Treprostinil Palmitil
hexadecyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
Molecular Identity
Treprostinil Palmitil
hexadecyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
PubChem CID: 91617675
2D Structure
Properties
C39H66O5
Molecular Formula
614.90
Molecular Weight
g/mol
614.4910
Exact Mass
Da
12.6
XLogP
Above Lipinski threshold
76
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
5
H-Bond Acceptors
727
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCCCCCCCCCCCCOC(=O)COC1=CC=CC2=C1CC3CC(C(C3C2)CCC(CCCCC)O)OIsomeric SMILES
SMILES: CCCCCCCCCCCCCCCCOC(=O)COC1=CC=CC2=C1C[C@H]3C[C@H]([C@@H]([C@H]3C2)CC[C@H](CCCCC)O)OSynonyms(20)
Treprostinil palmitil1706528-83-7treprostinil hexadecyl esterHexadecyl treprostinilINS1009Treprostinil palmitil [INN]Treprostinil palmitil [USAN]8GJK87S89FINS-1009UNII-8GJK87S89FHEXADECYL 2-(((1R,2R,3AS,9AS)-2-HYDROXY-1-((S)-3-HYDROXYOCTYL)-2,3,3A,4,9,9A-HEXAHYDRO-1H-CYCLOPENTA(B)NAPHTHALEN-5-YL)OXY)ACETATEACETIC ACID, 2-(((1R,2R,3AS,9AS)-2,3,3A,4,9,9A-HEXAHYDRO-2-HYDROXY-1-((3S)-3-HYDROXYOCTYL)-1H-BENZ(F)INDEN-5-YL)OXY)-, HEXADECYL ESTERAcetic acid, 2-[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]-, hexadecyl esterRefChem:190764hexadecyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
Data from PubChem (NCBI)
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