2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
Grundinformationen
- Standard-SMILES
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C- InChIKey
WBWWGRHZICKQGZ-UHFFFAOYSA-N- Summenformel
- C26H45NO7S
- Durchschnittliche Molmasse
- 515,7 g/mol
- Monoisotopische Masse
- 515,29167395
Namen und Bezeichner
- Bevorzugter Name
- 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
- IUPAC
- 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
Namen und Synonyme
Tauroallocholic acid2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acidN-cholyltaurineSCHEMBL10231927DTXSID90861647CHEBI:183108CKA03090AKOS0348320092-[(3,7,12-Trihydroxy-24-oxocholan-24-yl)amino]ethane-1-sulfonic acid2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulonic acid
Datenbank-Bezeichner
- PubChem CID
- 5247
- DTXSID
DTXSID90861647- ChEBI
CHEBI:183108
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 153 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 891
Zugehörige Reaktionen
2
Notizen zur Verbindung
Wird geladen…