CAS Registry Number®
71-63-6
CAS Name
Digitoxin
Molecular Formula
C41H64O13
Molecular Mass
764.94
Compound Properties
-
Melting Point (1)
256-257 °C
Source(s)
- (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)
Other Names and Identifiers
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
InChIKey
InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N
SMILES
O[C@@]12[C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC4)[H])(CC[C@]1(C)[C@H](CC2)C=8COC(=O)C8)[H])[H]
Canonical SMILES
O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C
Other Names for this Substance
- Card-20(22)-enolide, 3-[(O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D–ribo-hexopyranosyl)oxy]-14-hydroxy-, (3β,5β)-
- Digitoxin
- Digitoxoside
- (3β,5β)-3-[(O-2,6-Dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D–ribo-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide
- Crystalline digitalin
- Crystodigin
- Digimerck
- Digisidin
- Digitoxigenin tridigitoxoside
- Glucodigin
- Cardigin
- Purodigin
- Purpurid
- Unidigin
- Digitophyllin
- Carditoxin
- Digitrin
- Digimed
- Digicor
- Tradigal
- Myodigin
- Cristapurat
- Digipural
- Digitaline Nativelle
- Ditaven
- Lanatoxin
- Digilong
- Coramedan
- Cardidigin
- NSC 7529
- MeSH ID: D004074
Deleted or Replaced CAS Registry Numbers
1339-93-1, 1367-39-1, 1391-34-0, 82476-56-0
