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Steroids and sterols

Digitoxin

Also known as Digitoxoside, Crystodigin, Carditoxin

CAS 71-63-6Formula C41H64O13Molar mass 764.95 g/molEC 200-760-5
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Serious health hazard 57 suppliers listed
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Digitoxin chemical structure, C41H64O13, CAS 71-63-6
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
Very small elongated, rectangular plates from dilute alcohol
Melting point
255.5 °C
Solubility
In water, 3.9 mg/L at 25 °C
HS code
293220
Category
Steroids and sterols
UN number
UN 2811
Illustrative photo, closed jumbo bulk bags in a warehouse in a warehouse
Typical packagingIllustrative packaging image, not the actual product

What is Digitoxin?

Plain description, key identifiers and synonyms

Digitoxin is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(14)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(14)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is functionally related to a digitoxigenin. It is a conjugate acid of a digitoxin(1-).

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CAS number
71-63-6 CAS number cross-checkedOther or deprecated CAS: 1339-93-1
EC number
200-760-5
Molecular formula
C41H64O13
UNII
E90NZP2L9U
MDL number
MFCD00003686
InChIKey
WDJUZGPOPHTGOT-XUDUSOBPSA-N
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
Canonical SMILES
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
Isomeric 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

Synonyms

  • Digitoxoside
  • Crystodigin
  • Carditoxin
  • Cristapurat
  • Digitophyllin
  • Digitoxinum
  • Unidigin
  • Cardigin
  • Digitoksin
  • Purpurid
  • Cardidigin
  • Glucodigin
  • Lanatoxin
  • Digitoxina
  • Digitoxine
  • Digicor
  • Digimerck
  • Digipural
  • Digitalin, crystalline
  • tradigal
  • Asthenthilo
  • Digitoksim
  • Digitossina
  • Digitrin
  • Mono-glycocard
Show all 39 synonyms
  • Digisidin
  • Digilong
  • Myodigin
  • Tardigal
  • Digitoxigenin-tridigitoxosid
  • Purodigin
  • Ditaven
  • Tri-digitoxoside
  • Digitaline nativelle
  • Crystalline digitalin
  • Digitoxigenin tridigitoxoside
  • Digitaline cristallisee
  • Digitaline
  • Digitoxin Philo

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Appearance
Very small elongated, rectangular plates from dilute alcoholexp.
Odour
Odorlessexp.
Taste
Bitterexp.
Melting point
255.5 °Cexp.
Solubility
In water, 3.9 mg/L at 25 °Cexp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
764.95 g/molcalc.
Exact mass
764.4347 Dacalc.
LogP (octanol/water)
3.25calc.
Topological polar surface area
182.8 Ųcalc.
Hydrogen bond donors
5calc.
Hydrogen bond acceptors
13calc.
Rotatable bonds
7calc.
Heavy atoms
54calc.
Rings
8calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.93calc.
Formal charge
0calc.
Stereocentres
20calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1

O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1

8 rings, 44 atoms.

55 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H301Toxic if swallowed.
  • H331Toxic if inhaled.
  • H373May cause damage to organs through prolonged or repeated exposure.
Precautionary statements (14)
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P316Get emergency medical help immediately.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.
UN number
UN 2811

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Digitoxin suppliers

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All 57 suppliers
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Where suppliers are based

57 suppliers in 14 countries

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Digitoxin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Use classes: Pharmaceuticals.

Pharmacological actions

  • Anti-Arrhythmia Agents
  • Cardiotonic Agents
  • Enzyme Inhibitors

Roles

  • enzyme inhibitor

Pharmacology

Digitoxin is a lipid soluble cardiac glycoside that inhibits the plasma membrane sodium potassium ATPase, leading to increased intracellular sodium and calcium levels and decreased intracellular potassium levels. In studies increased intracellular calcium precedes cell death and decreased intracellular potassium increase caspase activation and DNA fragmentation, causing apoptosis and inhibition of cancer cell growth. (NCI)

How it is made

Secondary glycoside from Digitalis purpurea L., Scrophulariaceae. Extracted from the dried leaves with 50% alcohol.

Regulatory status

Inventories, regulations and trade controls that list this substance

Europe

  • EU harmonised classification (CLP Annex VI)
    Index no: 614-022-00-9

United States

  • TSCA inventory (USA)
    Status: Active in US commerce

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Digitoxin is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Digitoxin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Digitoxin, based on the data on this page

What is Digitoxin?

Digitoxin is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(14)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(14)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor.

What is the CAS number of Digitoxin?

The CAS registry number of Digitoxin is 71-63-6. Other or deprecated CAS numbers: 1339-93-1.

What is the molecular formula and weight of Digitoxin?

The molecular formula of Digitoxin is C41H64O13 and its molar mass is 764.95 g/mol.

What is Digitoxin used for?

Use classes: Pharmaceuticals.

Is Digitoxin hazardous?

Digitoxin carries the GHS signal word "Danger". Main hazards: toxic if swallowed, toxic if inhaled, may cause damage to organs through prolonged or repeated exposure. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Digitoxin?

Digitoxin is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Digitoxin?

CompoundList lists 57 suppliers of Digitoxin in United States, China, United Kingdom, Germany and 10 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Digitoxin?

Suppliers quote Digitoxin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Digitoxin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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