Naldemedine
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
Molecular Identity
Naldemedine
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
PubChem CID: 54732242
2D Structure
Properties
C32H34N4O6
Molecular Formula
570.60
Molecular Weight
g/mol
570.2478
Exact Mass
Da
3.2
XLogP
Drug-like (Lipinski: < 5)
141
TPSA
May have limited oral absorption
4
H-Bond Donors
9
H-Bond Acceptors
1140
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C(C4C56CCN(C(C5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)OIsomeric SMILES
SMILES: CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C([C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)OSynonyms(20)
NALDEMEDINE916072-89-403KSI6WLXHnaldemedinaS-297995(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamideS-297,995DTXSID501030350naldemedinum(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro(3,2-e)isoquinoline-6-carboxamideRefChem:57227A06AH05DTXCID601515444(5alpha)-17-(Cyclopropylmethyl)-6,7-didehydro-4,5-epoxy-3,6,14-trihydroxy-N-(1-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl)morphinan-7-carboxamide17-(cyclopropylmethyl)-6,7-didehydro-4,5alpha-epoxy-3,6,14-trihydroxy-N-(2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl)morphinan-7-carboxamide
Data from PubChem (NCBI)
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