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Isotope-labelled compounds

Digitoxin-d3

CAS 26970-68-3Formula C41H64O13Molar mass 767.97 g/mol
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Digitoxin-d3 chemical structure, C41H64O13, CAS 26970-68-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
26970-68-3
Formula
C41H64O13
Molar mass
767.97 g/mol
HS code
284590
Category
Isotope-labelled compounds

What is Digitoxin-d3?

Plain description, key identifiers and synonyms

Digitoxin-d3 is a chemical substance with the molecular formula C41H64O13 and a molar mass of 767.97 g/mol. Its CAS registry number is 26970-68-3. The IUPAC name is 3,5,5-trideuterio-4-[(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]furan-2-one.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3,5,5-trideuterio-4-[(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]furan-2-one
CAS number
26970-68-3
Molecular formula
C41H64O13
InChIKey
WDJUZGPOPHTGOT-MLJJPVATSA-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/i14D,19D2
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
[2H]C1=C(C(OC1=O)([2H])[2H])[C@H]2CC[C@]3([C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)O)O)C)C)O

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

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

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
767.97 g/molcalc.
Exact mass
767.4535 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

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

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

Digitoxin-d3 suppliers

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Digitoxin-d3 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

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Digitoxin-d3 is traded under.

HS 2845.90Indicative HS code

Compounds, inorganic or organic, of such isotopes, whether or not chemically defined

World exports in 2024
$2.67B
+19.0% vs 2023, imports $1.67B
2019 to 2024
Top exporters
  1. Ireland55.3%
  2. Hong Kong11.8%
  3. United States10.7%
Top importers
  1. China24.3%
  2. Ireland21.9%
  3. South Korea13.3%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Digitoxin-d3 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Digitoxin-d3, based on the data on this page

What is Digitoxin-d3?

Digitoxin-d3 is a chemical substance with the molecular formula C41H64O13 and a molar mass of 767.97 g/mol. Its CAS registry number is 26970-68-3.

What is the CAS number of Digitoxin-d3?

The CAS registry number of Digitoxin-d3 is 26970-68-3.

What is the molecular formula and weight of Digitoxin-d3?

The molecular formula of Digitoxin-d3 is C41H64O13 and its molar mass is 767.97 g/mol.

What is Digitoxin-d3 used for?

Known uses and roles of Digitoxin-d3 include isotope-labelled compounds in research and laboratory.

Is Digitoxin-d3 hazardous?

No GHS hazard classification for Digitoxin-d3 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Digitoxin-d3?

Digitoxin-d3 is usually classified under HS code 284590 (Isotopes other than those of heading 2844, compounds, inorganic or organic, of such…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Digitoxin-d3?

Post a free request on CompoundList and suppliers of Digitoxin-d3 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Digitoxin-d3?

Suppliers quote Digitoxin-d3 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-d3

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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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