6-Ethylidene-Obeticholic Acid
Grundinformationen
- CAS
1908444-27-8- Standard-SMILES
CC=C1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12- InChIKey
NJXXWLPIJNFPHG-UUGNNPPRSA-N- Summenformel
- C26H42O4
- Durchschnittliche Molmasse
- 418,6 g/mol
Namen und Bezeichner
- Bevorzugter Name
- 6-Ethylidene-Obeticholic Acid
- IUPAC
- (4R)-4-[(3R,5R,7S,8S,9S,10R,13R,14S,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
- Englischer Name
- (3α,5β,7α)-6-ethylidene-3,7-dihydroxycholan-24-oic acid
- Summenformel
- C26H42O4
- Molmasse
- 418.61
Namen und Synonyme
6-Ethylidene-Obeticholic Acid1908444-27-8Obeticholic Acid Impurity 33(R)-4-((3R,5R,7S,8S,9S,10R,13R,14S,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidObeticholic Acid Impurity 22Obeticholic Acid Impurity 426-Vinyl Chenodeoxycholic Acid(3α,5β,7α)-6-ethylidene-3,7-dihydroxycholan-24-oic acidCholan-24-oic acid, 6-ethylidene-3,7-dihydroxy-, (3α,5β,7α)-6-Vinyl Chenodeoxycholic Acid/(3α,5β,7α)-6-Ethylidene-3,7-dihydroxycholan-24-oic Acid
Datenbank-Bezeichner
- CAS
1908444-27-8
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,8
- Polarare Oberfläche (TPSA)
- 77,8 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 701
Physikochemische Eigenschaften
- Siedepunkt
- 570.7 · 570.7±40.0 °C(Predicted)
- Dichte
- 1.146 · 1.146±0.06 g/cm3(Predicted)
- pka
- 4.76 · 4.76±0.10(Predicted)
Chemie und Industrie
Anwendungen
Verwenden6-Vinyl Chenodeoxycholic Acid is a derivative of Chenodeoxycholic Acid (C291900), a major bile acid in many vertebrates, occurring as the N-glycine and/or N-taurine conjugate. With other bile acids, forms mixed micelles with lecithin in bile which solubilize cholesterol and thus facilitates its excretion.
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