Digoxin
CAS Registry Number®
CAS Name
DigoxinMolecular Formula
C41H64O14Molecular Mass
780.94Cite this Page
Digoxin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=20830-75-5 (retrieved ) (CAS RN: 20830-75-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Melting Point (1)
~235 °C (decomp) (approx)
Source(s)
- (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)
Other Names and Identifiers
InChI
InChI=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/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
InChIKey
InChIKey=LTMHDMANZUZIPE-PUGKRICDSA-N
SMILES
O[C@@]12[C@@](C)([C@H](CC1)C3=CC(=O)OC3)[C@H](O)C[C@]4([C@]2(CC[C@]5([C@]4(C)CC[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8C[C@H](O)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)C5)[H])[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)C4CC(O)C23C
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]-12,14-dihydroxy-, (3β,5β,12β)-
- Digoxin
- Digitoxin, 12β-hydroxy-
- (3β,5β,12β)-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]-12,14-dihydroxycard-20(22)-enolide
- Lanoxin
Deleted or Replaced CAS Registry Numbers
36-35-1, 8001-36-3, 8001-37-4, 8001-52-3, 11000-95-6, 39366-41-1, 82476-60-6
