Structure Database (LMSD)
Common Name
digitoxin
Systematic Name
3β-[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
Synonyms
- Crystodigin (TN)
- Digitoxin
- Digitoxoside
3D model of digitoxin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WDJUZGPOPHTGOT-XUDUSOBPSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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
References
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
8
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
727.97
Topological Polar Surface Area
191.11
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
13
logP
7.54
Molar Refractivity
198.88
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Created at
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Updated at
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