LigandBoxID:D06881

NAME:Acetyldigitoxin;Acylanid
SMILES: CC(OC5CC(OC4C(OC(OC3C(OC(OC2CCC7(C(C2)CCC6C7CCC8(C(C=1COC(C=1)=O)CCC86O)C)C)CC3O)C)CC4O)C)OC(C5O)C)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D06881

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C43H66O14 806.987 0 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
14 20 -0.2613 -10.3545
LOGS LOGP    
-6.6415 3.9018    

Links to the same SMILES compounds

CHEMBL CHEMBL1200634
PUBCHEM 10056176 1997 5284512 56977491 60060455
6324906 68949


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