5beta-Cholane-3alpha,7alpha,24-triol
Grundinformationen
- CAS
23848-46-6- Standard-SMILES
C[C@H](CCCO)[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
NGALQDLKWWSXMK-CBHFXPLJSA-N- Summenformel
- C24H42O3
- Durchschnittliche Molmasse
- 378,6 g/mol
- Monoisotopische Masse
- 378,3133952
Namen und Bezeichner
- Bevorzugter Name
- 5beta-Cholane-3alpha,7alpha,24-triol
- IUPAC
- (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
- Englischer Name
- 5beta-Cholan-3alpha,7alpha,24-triol
- Summenformel
- C24H42O3
- Molmasse
- 378.59
Namen und Synonyme
Chenodeoxycholan-24-ol5beta-Cholane-3alpha,7alpha,24-triol23848-46-6CHEMBL270287(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-((R)-5-Hydroxypentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol(3alpha,5beta,7alpha)-Cholane-3,7,24-triol; 5beta-Cholane-3alpha,7alpha,24-triol;SCHEMBL9321093NGALQDLKWWSXMK-CBHFXPLJSA-NBDBM50375552LMST040103123alpha,7alpha,24-trihydroxy-5beta-cholane
Weitere Namen anzeigen
UDC-OHCDC-OHReaxys ID: 4472691Reaxys ID: 22859755β-CHOLAN-3α, 7α, 24-TRIOL3α,7α,24-Trihydroxy-5β-cholan
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,1
- Polarare Oberfläche (TPSA)
- 60,7 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 27
- Formalladung
- 0
- Komplexität
- 536
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Physikochemische Eigenschaften
- Siedepunkt
- 509.5 · 509.5±25.0 °C(Predicted)
- Dichte
- 1.079 · 1.079±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- Löslichkeit
- Dichloromethane;
- Aggregatzustand
- Solid
- pka
- 14.79 · 14.79±0.70(Predicted)
- Farbe
- Off-white Foamy
Chemie und Industrie
Anwendungen
VerwendenChenodeoxycholan-24-ol is an intermediate used in the synthesis of 3α,7α-Dihydroxycoprostanic Acid-d3 (D452517), which is a labelled analogue of 3α,7α-Dihydroxycoprostanic Acid (D452515), a precursor of Cholic Acid (C432600), it undergoes side chain oxidation during the synthesis of bile acids. It was found that Zellweger’s syndrome patients have abnormal mitochondrial structure, the organelle that is responsible for the side chain oxidation, and as a consequence, excess amounts of 3α,7α-Dihydroxycoprostanic Acid.
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