Digitoxin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 138
Total Number of Articles : 117
PubChem 441207
Molecular Formula

C41H64O13

SMILES

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O

InChI

InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

synonyms
  • digitoxin
  • 71-63-6
  • Digitoxoside
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Properties
Property Value
MW 764.9 g/mol
HBD 5
HBA 13
Rotatable Bond Count 7
Exact Mass 764.43469209 g/mol
Monoisotopic Mass 764.43469209 g/mol
Heavy Atom Count 54
Isotope Atom Count 0
Atom Stereo Count 20
Covalent Unit Count 1
Complexity 1410
xlogp 2.3
Topological Polar Surface Area 183