2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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
- CAS
516-50-7- Standard-SMILES
CC(CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
AWDRATDZQPNJFN-DLYTVZRCSA-N- Summenformel
- C26H45NO6S
- Durchschnittliche Molmasse
- 499,7 g/mol
- Monoisotopische Masse
- 499,29675933
Überblick
See also: Sodium Taurodeoxycholate (annotation moved to); Taurodeoxycholate (annotation moved to); Taurodeoxycholic Acid (annotation moved to).
Namen und Bezeichner
- Bevorzugter Name
- 2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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
- Englischer Name
- 2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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
- Summenformel
- C26H45NO6S
- Molmasse
- 499.71
Namen und Synonyme
CCRIS 7122-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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 acidUNII-20668G0RPISCHEMBL15049189PD162598DB-227011NS00120261Taurodesoxycholic AcidTudcabilDeoxycholyltaurineTaurodoxcholicacidApigenine Impurity 3
Weitere Namen anzeigen
Deoxytaurocholic AcidTaurodeoxychloic AcidTaurine deoxycholic acidTaurosulfodeoxycholic acidTaurodesoxycholic Acid(TDCA)
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,6
- Polarare Oberfläche (TPSA)
- 132 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 34
- Formalladung
- 0
- Komplexität
- 858
Physikochemische Eigenschaften
- Schmelzpunkt
- 175 · 175-200 °C
- Dichte
- 1.216 · 1.216±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- DMSO (Slightly, Heated, Sonicated), Methanol (Slightly, Heated, Sonicated)
- Aggregatzustand
- Solid
- pka
- 1.42 · 1.42±0.50(Predicted)
- Farbe
- White to Off-White
- Stabilität
- Hygroscopic
Chemie und Industrie
Anwendungen
VerwendenDeoxycholyltaurine rescues human colon cancer cells from apoptosis by activating EGFR-dependent PI3K/Akt signaling.
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