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-hexopyra-nosyl)oxy)-12,14-dihydroxy-cardanolid, (3 beta, 5 beta,12 beta)-
Digoxin, dihydro-
Grundinformationen
- CAS
5297-10-9- Standard-SMILES
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@](C)(O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H]([C@H]7COC(=O)C7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O- InChIKey
VEWZDADDWHCQJR-LODAONNOSA-N- Summenformel
- C42H68O14
- Durchschnittliche Molmasse
- 797 g/mol
- Monoisotopische Masse
- 796,46090684
Namen und Bezeichner
- Bevorzugter Name
- Digoxin, dihydro-
- IUPAC
- (4S)-4-[(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-2,6-dimethyloxan-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]oxolan-2-one
- Lokaler Name
- 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-hexopyra-nosyl)oxy)-12,14-dihydroxy-cardanolid, (3 beta, 5 beta,12 beta)-
- Englischer Name
- 20,22-Dihydrodigoxin
- Summenformel
- C41H66O14
- Molmasse
- 782.95
Namen und Synonyme
Digoxin, dihydro-UNII-42R45Q8ZZ2EINECS 226-144-6BRN 1339019Cardanolide, 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)-12,14-dihydroxy-, (3-beta,5-beta,12-beta)-Cardanolide, 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)-12,14-dihydroxy-, (3beta,5beta,12beta)-dihydrodigoxin(20R)-Dihydrodigoxin20,22-DihydrodigoxinDigoxin, dihydro- (6ci)12β,14β-Dihydroxy-5β-cardanolide-3β-yl 4-O-[4-O-(2,6-dideoxy-β-D-altropyranosyl)-2,6-dideoxy-β-D-altropyranosyl]-2,6-dideoxy-β-D-altropyranoside3β-[[4-O-[4-O-(2,6-Dideoxy-β-D-ribo-hexopyranosyl)-2,6-dideoxy-β-D-ribo-hexopyranosyl]-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-12β,14-dihydroxy-5β-cardanolide
Weitere Namen anzeigen
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 203 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 14
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 56
- Formalladung
- 0
- Komplexität
- 1.440
Physikochemische Eigenschaften
- Schmelzpunkt
- 163 °C · 163 °C
- Siedepunkt
- 924.2 · 924.2±65.0 °C(Predicted)
- Dichte
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly), Pyridine (Slightly)
- Aggregatzustand
- Solid
- pka
- 13.5 · 13.50±0.70(Predicted)
- Farbe
- White to Off-White
Chemie und Industrie
Ergänzende Hinweise
DefinitionChEBI: A cardanolide glycoside that is the 20,22-dihydro derivative of digoxin.
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…