17-(Cyclobutylmethyl)-6,14-dihydroxy-4,5-epoxymorphinan-3-yl 2-(acetyloxy)benzoate

Base Information

• Chemical Name: 17-(Cyclobutylmethyl)-6,14-dihydroxy-4,5-epoxymorphinan-3-yl 2-(acetyloxy)benzoate
• CAS No.: 118776-11-7
• Molecular Weight: 519.58552
• DSSTox Substance ID: DTXSID20922770
• Wikidata: Q82896463
• Mol file: 118776-11-7.mol

Synonyms:nalbuphine 3-acetylsalicylate

Chemical Property of 17-(Cyclobutylmethyl)-6,14-dihydroxy-4,5-epoxymorphinan-3-yl 2-(acetyloxy)benzoate

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 519.22570239
• Heavy Atom Count: 38
• Complexity: 955

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)OC2=C3C4=C(CC5C6(C4(CCN5CC7CCC7)C(O3)C(CC6)O)O)C=C2
• Isomeric SMILES: CC(=O)OC1=CC=CC=C1C(=O)OC2=C3C4=C(C[C@@H]5[C@]6([C@]4(CCN5CC7CCC7)[C@@H](O3)[C@H](CC6)O)O)C=C2