Record No. 1 of 3

ID1643
NameBuprenorphine
Pubchem ID11969480
KEGG IDN/A
SourceDerivative of thebaine
TypeUnknown
Functionmu agonist(Partial)
Drug Like PropertiesNo
Molecular Weight504.10
Exact mass503.280237
Molecular formulaC29H42ClNO4
XlogPN/A
Topological Polar Surface Area62.2
H-Bond Donor3
H-Bond Acceptor5
Rotational Bond Count5
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl
Isomeric SMILEC[C@]([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O.Cl
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Record No. 2 of 3

ID1648
NameBuprenorphine
Pubchem ID441363
KEGG IDD07132
SourceN/A
TypeUnknown
Functionmu agonist(Partial)
Drug Like PropertiesYes
Molecular Weight467.64
Exact mass467.303559
Molecular formulaC29H41NO4
XlogP5
Topological Polar Surface Area62.2
H-Bond Donor2
H-Bond Acceptor5
Rotational Bond Count5
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
Isomeric SMILECC(C)(C)C(C)([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
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Record No. 3 of 3

ID3303
NameSuboxone
Pubchem ID24847991
KEGG IDN/A
SourceN/A
TypeUnknown
Functionmu agonist(Partial)
Drug Like PropertiesNo
Molecular Weight867.94
Exact mass866.403972
Molecular formulaC48H64Cl2N2O8
XlogPN/A
Topological Polar Surface Area132
H-Bond Donor6
H-Bond Acceptor10
Rotational Bond Count7
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O.Cl.Cl
Isomeric SMILECC(C)(C)C(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O.Cl.Cl
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