Digitonin, Thermo Scientific Chemicals

Product Code	Brand	Quantity	Packaging
10361531	Thermo Scientific Acros 407565000	500 mg	Glass bottle
10668234	Thermo Scientific Acros 407560050	5 g	Glass bottle

Description

This Thermo Scientific Chemicals brand product was originally part of the Acros Organics product portfolio. Some documentation and label information may refer to the legacy brand. The original Acros Organics product / item code or SKU reference has not changed as a part of the brand transition to Thermo Scientific Chemicals.

Chemical Identifiers

• CAS: 11024-24-1
• Molecular Weight (g/mol): 1229.32
• InChI Key: UVYVLBIGDKGWPX-QYLWGQLPSA-N
• PubChem CID: 102004607
• SMILES: C[C@H]1[C@H]2[C@@H](O[C@]11CCC(C)CO1)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C

• Molecular Formula: C56H92O29
• MDL Number: MFCD00077729
• Synonym: digitonin
• IUPAC Name: (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,3'S,4'R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3',15'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Specifications

• CAS: 11024-24-1
• Ignition Residue: 0.3% max
• MDL Number: MFCD00077729
• Specific Rotation Condition: −54.00 (20.00°C c=3,in methanol)
• Synonym: digitonin
• InChI Key: UVYVLBIGDKGWPX-QYLWGQLPSA-N
• IUPAC Name: (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,3'S,4'R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3',15'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 102004607
• Chemical Name or Material: Digitonin, Approx. 50% (TLC)

• Melting Point: 240.0°C
• Molecular Formula: C56H92O29
• Merck Index: 15,318
• Specific Rotation: − 54.00
• Solubility Information: Solubility in water: insoluble. Other solubilities: practically insoluble in chloroform and ether,1gr dissolves in 57mL abs. alcohol,in 220mL 95%,alcohol
• SMILES: C[C@H]1[C@H]2[C@@H](O[C@]11CCC(C)CO1)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C
• Molecular Weight (g/mol): 1229.32
• Formula Weight: 1229.33

Safety and Handling

GHS H Statement
Toxic if inhaled.
Toxic in contact with skin.
Toxic if swallowed.

GHS P Statement
Wear protective gloves/protective clothing/eye protection/face protection.
Call a POISON CENTER or doctor/physician if you feel unwell.
IF ON SKIN: Gently wash with plenty of soap and water.
Immediately call a POISON

GHS Signal Word: Danger

missing translation for 'einecsNumber' : 234-255-6

missing translation for 'rtecsNumber' : IH2050050

missing translation for 'tsca' : TSCA

Product Identifier

• Digitonin

Signal Word

• Danger

Hazard Category

• Acute toxicity Category 3

Hazard Statement

• H311-Toxic in contact with skin.
• H331-Toxic if inhaled.
• H301-Toxic if swallowed.

Precautionary Statement

• P280-Wear protective gloves/protective clothing/eye protection/face protection.
• P302+P352-IF ON SKIN: Wash with plenty of water/.
• P304+P340-IF INHALED: Remove person to fresh air and keep comfortable for breathing.
• P310-Immediately call a POISON CENTER/doctor/.
• P312-Call a POISON CENTER/doctor/if you feel unwell.

RUO – Research Use Only