BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID2836
NameN-Trifluoroacetyldemecolcine
Pubchem ID51292
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesYes
Molecular Weight467.43
Exact mass467.155572
Molecular formulaC23H24F3NO6
XlogP2.4
Topological Polar Surface Area74.3
H-Bond Donor0
H-Bond Acceptor9
Rotational Bond Count5
IUPAC Name2,2,2-trifluoro-N-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN(C1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)C(=O)C(F)(F)F
Isomeric SMILECN([C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)C(=O)C(F)(F)F
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