20830-75-5

EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

The Digoxin with CAS registry number of 20830-75-5 is also known as Cardiogoxin. The IUPAC name is 3-[(3S,5R,8R,9S,10S,12R,13S,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-12,14-dihydroxy-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. It belongs to product categories of Organics; Biochemistry; Glycosides; Steroidglycosides; Steroids; Sugars; Trisaccharides; Intermediates & Fine Chemicals; Pharmaceuticals; ATPase. Its EINECS registry number is 244-068-1. In addition, the formula is C₄₁H₆₄O₁₄ and the molecular weight is 780.94. This chemical is a white cystalline pwder and should be sealed in cool and dry place away from oxides.

Physical properties about Digoxin are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.61; (6)ACD/BCF (pH 7.4): 2.61; (7)ACD/KOC (pH 5.5): 69.21; (8)ACD/KOC (pH 7.4): 69.21; (9)#H bond acceptors: 14; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.602; (13)Molar Refractivity: 196.38 cm³; (14)Molar Volume: 572.3 cm³; (15)Surface Tension: 64.5 dyne/cm; (16)Density: 1.36 g/cm³; (17)Flash Point: 278.5 °C; (18)Enthalpy of Vaporization: 153.77 kJ/mol; (19)Boiling Point: 931.6 °C at 760 mmHg.

Preparation of Digoxin: it is extracted from the foxglove plant, digitalis lanata. After fermentation of dry leaves, reactant is extracted by ethanol, chloroform and recrystallized by 70% ethanol to obtain the product.

Uses of Digoxin: it is used to produce 3b,14-dihydroxy-12-oxo-5b,14b-card-20(22)-enolid. The reaction occurs with reagent CrO₃ and solvent dimethylformamide for 30 hours. The yield is about 60%. Besides, it is used as cholesterol reagent, tonic and also used in biochemical research.

When you are using this chemical, please be cautious about it. As a chemical, it is very toxic by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. Do not breathe dust. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
2. 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]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
3. 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
4. InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-N

The toxicity data is as follows: