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2D Structure

Digoxin


  • SKU Code: CH139937
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Chemical Name - Digoxin
Mol Weight - 780.945
Smiles - C[C@H]([C@H]([C@H](C1)O)O)O[C@H]1O[C@H]([C@@H](C)O[C@H](C1)O[C@H]([C@@H](C)O[C@H](C2)O[C@@H](CC3)C[C@@H](CC4)[C@@]3(C)[C@@H](C[C@H]([C@]3(C)[C@H](CC5)C(CO6)=CC6=O)O)[C@@H]4[C@]35O)[C@H]2O)[C@H]1O
Property Name Property Value
Mol NameDigoxin
Molweight780.945
Monoisotopic Mass780.42961
Clogp1.8954
Clogs-5.687
H Acceptors14
H Donors6
Total Surface Area538.71
Relative Psa0.30005
Polar Surface Area203.06
Druglikeness3.4159
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Shape Index0.52727
Molecular Flexibility0.26942
Molecular Complexity1.0497
Fragments1
Non H Atoms55
Non Ch Atoms14
Electronegative Atoms14
Stereo Centers21
Rotatable Bonds7
Rings Closures8
Small Rings8
Sp3 Atoms51
SmilesC[C@H]([C@H]([C@H](C1)O)O)O[C@H]1O[C@H]([C@@H](C)O[C@H](C1)O[C@H]([C@@H](C)O[C@H](C2)O[C@@H](CC3)C[C@@H](CC4)[C@@]3(C)[C@@H](C[C@H]([C@]3(C)[C@H](CC5)C(CO6)=CC6=O)O)[C@@H]4[C@]35O)[C@H]2O)[C@H]1O
InChIKeyInChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/
InChILTMHDMANZUZIPE-QJWQGGLSSA-N

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