Nalbuphine
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
Molecular Identity
Nalbuphine
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
PubChem CID: 5311304
Nalbuphine is an organic heteropentacyclic compound. It has a role as an opioid analgesic and a mu-opioid receptor antagonist. It derives from a hydride of a morphinan.
2D Structure
Properties
C21H27NO4
Molecular Formula
357.40
Molecular Weight
g/mol
357.1940
Exact Mass
Da
0.2
XLogP
Drug-like (Lipinski: < 5)
73.2
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
5
H-Bond Acceptors
597
Complexity
SMILES
Canonical SMILES
SMILES: C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)OIsomeric SMILES
SMILES: C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)OSynonyms(20)
nalbuphine20594-83-6NalbufinaNalbuphinumIntapanDTXSID8023345L2T84IQI2KN-Cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriolCHEBI:7454DTXCID103345(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol17-(Cyclobutylmethyl)-4,5alpha-epoxymorphinan-3,6alpha,14-triolMorphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, (5alpha,6alpha)-(1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-12-oxa-4-azapentacyclo(9.6.1.0^(1,13).0^(5,17).0^(7,18))octadeca-7,9,11(18)-triene-10,14,17-triol(1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-triene-10,14,17-triol
Data from PubChem (NCBI)
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