Maralixibat Chloride
(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol chloride
Molecular Identity
Maralixibat Chloride
(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol chloride
PubChem CID: 9831642
2D Structure
Properties
C40H56ClN3O4S
Molecular Formula
710.40
Molecular Weight
g/mol
709.3680
Exact Mass
Da
78.5
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
7
H-Bond Acceptors
1080
Complexity
SMILES
Canonical SMILES
SMILES: CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC.[Cl-]Isomeric SMILES
SMILES: CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC.[Cl-]Synonyms(20)
Maralixibat chlorideLopixibat chloride228113-66-4LUM-001UNII-V78M04F0XCLivmarliV78M04F0XCSHP 625SHP625cloruro de maralixibatchlorure de maralixibat4-Aza-1-azoniabicyclo(2.2.2)octane, 1-((4-((4-((4R,5R)-3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl)phenoxy)methyl)phenyl)methyl)-, chloride (1:1)maralixibati chloridumRefChem:58269Maralixibat (chloride)
Data from PubChem (NCBI)
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