BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID1109
NameAlcuronium
Pubchem ID3032788
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionAnesthesia adjuvant
Drug Like PropertiesNo
Molecular Weight666.89
Exact mass666.393377
Molecular formulaC44H50N4O2+2
XlogP3.1
Topological Polar Surface Area46.9
H-Bond Donor2
H-Bond Acceptor4
Rotational Bond Count6
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILEC=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16
Isomeric SMILEC=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6C4/C(=CN7C8/C(=C6)/[C@@H]9C(=CCO)C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)C(=CCO)C1)CC2
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