Structure database (LMSD)

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LM IDLMST01120018
Common Namedigitoxin (W)
Systematic Name3β-[2,6-dideoxy-β-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-β-D-ribo-
hexopyranosyl-(1-4)-2,6-dideoxy-β-D-ribo-hexopyranosyloxy]-14-hydroxy-5β-
card-20(22)-enolide
SynonymsCrystodigin (TN); Digitoxin; Digitoxoside
Exact Mass
764.4347 (neutral)    Calculate m/z:
FormulaC41H64O13
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCardanolides and derivatives [ST0112]
PubChem CID441207
KEGG IDC06955
HMDB IDHMDB0015468
CHEBI ID28544
InChIKeyWDJUZGPOPHTGOT-XUDUSOBPSA-N  Show lipids differing only in stereochemistry/bond geometry
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
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SMILES
C1[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@]3(O)CC[C@]2([H])C2=CC(=O)OC2)C[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)C4)[C@@H](C)O3)[C@@H](O)C2)C1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings8Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
727.97Topological Polar
Surface Area
191.11Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
13
 logP7.54Molar
Refractivity
198.88