HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Dehydrolithocholic Acid
DEHYDROLITHOCHOLIC ACID · 3-KETOCHOLANIC ACID · 3-Keto-5β-cholanic acid · 3-oxocholanicacid · 3-oxolithocholicacid · 3-ketolithocholicacid · 3-Oxo-5β-cholanic acid · 5β-CHOLANIC acid-3-ONE
Identifikatoren & physikalische Daten
| CAS No. | 1553-56-6 |
|---|---|
| Summenformel | C24H38O3 |
| Durchschnittliche Molmasse | 374,6 g/mol |
| Monoisotopische Masse | 374,28209508 g/mol |
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
| InChIKey | KIQFUORWRVZTHT-OPTMKGCMSA-N |
| PubChem CID | 5283906 |
| ChEMBL | CHEMBL410893 |
| ChEBI | CHEBI:17639 |
| EC No. | 833-832-5 |
| DTXSID | DTXSID60935182 |
Chemische & physikalische Eigenschaften
| XLogP | 5,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 27 |
| Formalladung | 0 |
| Komplexität | 613 |
| Stoffklassen | Bile Acids -> Canonical Bile Acids |
| Lipide | Lipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401] |
| Collision Cross Section | 205.6 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: Bile Acids]214.3 Ų [M+K-H+Cl]- [CCS Type: DTMethod: single field calibrated] |
| Schmelzpunkt | 140-141 °C |
| Siedepunkt | 509.3±23.0 °C(Predicted) |
| Dichte | 1.069±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.76±0.10(Predicted) |
| Farbe | White to Pale Yellow |
| InChIKey | KIQFUORWRVZTHT-OPTMKGCMSA-N |
| SMILES | [H][C@@]12[C@]([C@](CCC(C3)=O)(C)[C@]3([H])CC2)([H])CC[C@@]4(C)[C@@]1([H])CC[C@]4([H])[C@]([H])(C)CCC(O)=O |
| CAS Datenbank | 1553-56-6 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2918.30.9000 |
| RTECS-Nr. | FZ2281400 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Oxo-5beta-cholanoic Acid is a steroid compound with pharmacological activity. It is a bile acid. Also used in the preparation of lithocholic acid derivatives used as proteasome regulators.