Methylnaltrexone
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
Molecular Identity
Methylnaltrexone
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
PubChem CID: 5361918
Methylnaltrexone is a member of phenanthrenes.
2D Structure
Properties
C21H26NO4+
Molecular Formula
356.40
Molecular Weight
g/mol
356.1862
Exact Mass
Da
1.6
XLogP
Drug-like (Lipinski: < 5)
66.8
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
4
H-Bond Acceptors
664
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Methylnaltrexone83387-25-1Naltrexone MBMrz-2663MNTXQuaternary ammonium naltrexoneDTXSID20873339Methylnaltrexone ionMethylnaltrexone cation17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinanium-6-one17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxy-17-methyl-6-oxomorphinaniumMorphinanium, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-17-methyl-6-oxo-, (5alpha)-(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium-7-one(5alpha)-17-(Cyclopropylmethyl)-3,14-dihydroxy-17-methyl-4,5-epoxymorphinan-17-ium-6-one(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolin-3-ium-7-one
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Methylnaltrexone
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