3-Keto-7alpha,12alpha-dihydroxy-5alpha-cholanic acid
Grundinformationen
- CAS
16265-24-0- Standard-SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
OEKUSRBIIZNLHZ-DXTOHYNYSA-N- Summenformel
- C24H38O5
- Durchschnittliche Molmasse
- 406,6 g/mol
Überblick
7alpha,12alpha-Dihydroxy-3-oxo-5alpha-cholan-24-oic Acid is a cholanoid.
Namen und Bezeichner
- Bevorzugter Name
- 3-Keto-7alpha,12alpha-dihydroxy-5alpha-cholanic acid
- IUPAC
- (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
- Englischer Name
- 3-Keto-7α,12α-dihydroxy-5α-cholanic Acid
- Summenformel
- C24H38O5
- Molmasse
- 406.56
Namen und Synonyme
16265-24-03-Keto-7alpha,12alpha-dihydroxy-5alpha-cholanic acid7alpha,12alpha-Dihydroxy-3-oxo-5alpha-cholan-24-oic Acid(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid3-Ketoallocholic Acid3-Ketoallocholic Acid; (5?,7?,12?)-7,12-Dihydroxy-3-oxo-cholan-24-oic Acid; 5?,7?,12?-Dihydroxy-3-oxocholanic Acid;3-Keto-7a,12a-dihydroxy-5a-cholanic AcidSCHEMBL63223787alpha,12alpha-dihydroxy-5alpha-cholan-3-one-24-oic acidCHEBI:181124LMST04010191AKOS030241127
Weitere Namen anzeigen
Allocholic Acid Impurity 45α,7α,12α-Dihydroxy-3-oxocholanic Acid3-Keto-7α,12α-dihydroxy-5α-cholanic Acid3-Keto-7α,12α-dihydroxy-5α-cholanic Acid"3-Keto-7α,12a-dihydroxy-5a-cholanic Acid"(5α,7α,12α)-7,12-Dihydroxy-3-oxo-cholan-24-oic AcidCholan-24-oic acid, 7,12-dihydroxy-3-oxo-, (5α,7α,12α)-
FK247975a,7a,12a-Dihydroxy-3-oxocholanic acidDB-2286793-Keto-7?,12?-dihydroxy-5?-cholanic Acid(5a,7a,12a)-7,12-Dihydroxy-3-oxo-cholan-24-oic acidCholan-24-oic acid, 7,12-dihydroxy-3-oxo-, (5alpha,7alpha,12alpha)-"(4R)-4-((5S,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid"
Datenbank-Bezeichner
- CAS
16265-24-0- ChEBI
CHEBI:181124- Nikkaji
- J1.883.537A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,2
- Polarare Oberfläche (TPSA)
- 94,8 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 29
- Formalladung
- 0
- Komplexität
- 676
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Physikochemische Eigenschaften
- Schmelzpunkt
- 218 · 218-221°C
- Siedepunkt
- 583 · 583.0±50.0 °C(Predicted)
- Dichte
- 1.18 · 1.180±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- Löslichkeit
- DMF, DMSO, Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 4.76 · 4.76±0.10(Predicted)
- Farbe
- White to Off-White
Chemie und Industrie
Anwendungen
Verwenden3-Keto-7α,12α-dihydroxy-5α-cholanic Acid (cas# 16265-24-0) is a compound useful in organic synthesis.
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