(3alpha,5beta,12beta)-3,12,14-Trihydroxycard-20(22)-enolide
Grundinformationen
- CAS
465-14-5- Standard-SMILES
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O- InChIKey
SHIBSTMRCDJXLN-DYQFMBOASA-N- Summenformel
- C23H34O5
- Durchschnittliche Molmasse
- 390,5 g/mol
- Monoisotopische Masse
- 390,24062418
Überblick
3-epi-digoxigenin is a hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3alpha,- 12beta- and 14beta-positions. It is a 3alpha-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
Namen und Bezeichner
- Bevorzugter Name
- (3alpha,5beta,12beta)-3,12,14-Trihydroxycard-20(22)-enolide
- IUPAC
- 3-[(3R,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-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
Namen und Synonyme
3-epi-Digoxigenin3-epidigoxigenin3alpha,12beta,14-trihydroxy-5beta-card-20(22)-enolideCHEBI:63497(3alpha,5beta,12beta)-3,12,14-Trihydroxycard-20(22)-enolide3alpha,12beta,14-trihydroxy-5beta,14beta-card-20(22)-enolideEINECS 207-358-9RefChem:69145Card-20(22)-enolide, 3,12,14-trihydroxy-, (3alpha,5beta,12beta)-207-358-9465-14-53-[(3R,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-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
Weitere Namen anzeigen
CHEMBL4294913DTXSID101234215NS00080512Q27132658(3I+/-,5I(2),12I(2))-3,12,14-Trihydroxycard-20(22)-enolide
Datenbank-Bezeichner
- CAS
465-14-5- PubChem CID
- 12309527
- DTXSID
DTXSID101234215- ChEMBL
CHEMBL4294913- ChEBI
CHEBI:63497- EC Number
- 207-358-9
- Nikkaji
- J196.184E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,1
- Polarare Oberfläche (TPSA)
- 87 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 28
- Formalladung
- 0
- Komplexität
- 718
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…