N-[(3a,5b,7a)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl Ester
Grundinformationen
- CAS
70779-05-4- Standard-SMILES
CCOC(=O)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
NWOAKEWURXDEEX-QVRKFBGTSA-N- Summenformel
- C28H47NO5
- Durchschnittliche Molmasse
- 477,7 g/mol
- Monoisotopische Masse
- 477,3454236
Namen und Bezeichner
- Bevorzugter Name
- N-[(3a,5b,7a)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl Ester
- IUPAC
- ethyl 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]acetate
- Englischer Name
- ethyl glycochenodeoxycholate
- Summenformel
- C28H47NO5
- Molmasse
- 477.68
Namen und Synonyme
70779-05-4N-[(3a,5b,7a)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl EsterN-[(3Alpha,5Beta,7Alpha)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl EsterCholane Glycine Deriv.; Ethyl 2-((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)acetateGlycocholic Acid Impurity 15I82605ethyl ((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycinateEthyl ((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycinate (Bile acid impurity)CholicAcidImpurity33ethyl glycochenodeoxycholateGlycochenodeoxycholic Acid Ethyl EsterN-[(3α,5β,7α)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl Ester
Weitere Namen anzeigen
Glycine, N-[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]-, ethyl ester (9CI)
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5
- Polarare Oberfläche (TPSA)
- 95,9 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 34
- Formalladung
- 0
- Komplexität
- 757
Physikochemische Eigenschaften
- Siedepunkt
- 619.5 · 619.5±35.0 °C(Predicted)
- Dichte
- 1.114 · 1.114±0.06 g/cm3(Predicted)
- Löslichkeit
- soluble in DCM, Methanol
- pka
- 14.61 · 14.61±0.46(Predicted)
- Aggregatzustand
- Solid
- Farbe
- Off-white
Chemie und Industrie
Anwendungen
VerwendenN-[(3α,5β,7α)-3,7-Dihydroxy-24-oxocholan-24-yl]-glycine Ethyl Ester is an intermediate in the synthesis of Glycochenodeoxycholic Acid-3-O-β-glucuronide Disodium Salt (G641275). Glycochenodeoxycholic Acid-3-O-β-glucuronide Disodium Salt is a glucuronide derivative of the bile salt glycochenodeoxycholic acid (G641255). Glycochenodeoxycholic Acid Sodium Salt is a bile salt formed in the liver from chenodeoxycholate and glycine. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is a cholagogue and choleretic.
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