Grundinformationen
- CAS
71-63-6- Standard-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- InChIKey
WDJUZGPOPHTGOT-UHFFFAOYSA-N- Summenformel
- C41H64O13
- Durchschnittliche Molmasse
- 764,9 g/mol
- Monoisotopische Masse
- 764,43469209
Überblick
digitoxin has been reported in Digitalis cariensis, Digitalis lanata, and Adenium obesum with data available.
Namen und Bezeichner
- Bevorzugter Name
- Digimed
- IUPAC
- 3-[3-[5-[5-(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
- Lokaler Name
- Digitoxin
- Englischer Name
- Digitoxin
- Summenformel
- C41H64O13
- Molmasse
- 764.94
Namen und Synonyme
DigimedRefChem:9201853-(3-(5-(5-(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-oneNatigalDe-TonePurodigin, crystallineAcedoxinCoramedanDigoxin EP Impurity ANSC 7529MFCD00003686NCGC00159428-02
Weitere Namen anzeigen
CRYSTODIGINDigitoxosideCardiginDIGITALINdigitoxinumDigitogenindigicorDitaven
CHEMBL267817WDJUZGPOPHTGOT-UHFFFAOYSA-NCard-20(22)-enolide, 3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3.beta.,5.beta.)-NCGC00159428-03NCI60_041649DB-0555565.beta.-Card-20(22)-enolide,14-dihydroxy-, 3-[tris-(digitoxoside)]5.beta.-Card-20(22)-enolide, 3.beta.,14-dihydroxy-, 3-(tris-(digitoxoside))
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 183 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 13
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 54
- Formalladung
- 0
- Komplexität
- 1.410
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals
Physikochemische Eigenschaften
- Schmelzpunkt
- 240 °C · 240 °C (dec.)(lit.)
- Siedepunkt
- 654.47 °C · 654.47°C (rough estimate)
- Dichte
- 1.0971 · 1.0971 (rough estimate)
- Brechungsindex
- 17 ° · 17 ° (C=2, CHCl3)
- Flammpunkt
- 9 ℃ · 9℃
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- chloroform: soluble
- Aggregatzustand
- powder
- pka
- 13.5 · 13.50±0.70(Predicted)
- Farbe
- White
- Wasserlöslichkeit
- 3.9 mg/L · 3.9mg/L(25 ºC)
- Merck
- 14 · 14,3163
- BRN
- 76678 · 76678
- Henry's Law Constant
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- F
- 3-10
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 1
- hs_code
- 2938900000
- RTECS-Nr.
- IH2275000
- risk_code
- 23/25-33-39/23/24/25-23/24/25-11
- Toxizität
- LD50 in guinea pigs, cats (mg/kg): 60.0, 0.18 orally (Foerster)
- hazard_code
- T,F
- safety_code
- 45-36/37-16
- hazard_class
- 6.1(a)
- packing_group
- II
- Speicherklasse
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Giftige Stoffe Daten
- 71-63-6(Hazardous Substances Data)
- Hazard Classifications
- Acute Tox. 2 OralAcute Tox. 3 InhalationSTOT RE 2
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.
Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE).
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Anwendungen
BeschreibungDigitoxin is the most powerful and reliable of the glucosides which have been extracted from digitalis leave. It is a cardiac glycoside (CG). It is a cardiotonic drug, which exhibits cardiac and anti-cancer properties. Digitoxin inhibits nuclear factor kappa B (NF-κB) signaling. It is used to treat congestive heart failure and cardiac arrhythmia. Digitoxin prevents microtubule formation.
VerwendenDigitoxin has been used as a labeled drugs for binding sites on human serum albumin (HSA). It has also been used to test its anti-transmissible gastroenteritis virus (TGEV) activity.
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