12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid

HCID 160738CAS 4185-01-7
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Grundinformationen

Standard-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]3C[C@H](O)[C@]12C
InChIKey
WMUMZOAFCDOTRW-OVEHVULHSA-N
Summenformel
C24H38O4
Durchschnittliche Molmasse
390,6 g/mol
Monoisotopische Masse
390,27700969

Namen und Bezeichner

Bevorzugter Name
12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid
IUPAC
(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-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
12-ALPHA-HYDROXY-3-OXO-5-BETA-CHOLANOICACID
Summenformel
C24H38O4
Molmasse
390.56

Namen und Synonyme

3-oxodeoxycholic acid12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic AcidCCRIS 3989ID36RLU01B(5beta,12alpha)-12-hydroxy-3-oxocholan-24-oic acidUNII-ID36RLU01B3-Oxo-12alpha-hydroxy-5beta-cholanoic Acid(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-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 acidCHEBI:8810412a-Hydroxy-3-oxo-5b-cholanoate12a-Hydroxy-3-oxo-5b-cholanoic acid12a-Hydroxy-3-oxo-5b-cholan-24-Oate
Weitere Namen anzeigen
(R)-4-((5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid5β-CHOLANIC ACID-12α-OL-3-ONEUrsodeoxycholic Acid Impurity 163-Oxodeoxycholic Acid (Standard)3-Oxo-12α-hydroxy-5β-cholanoic Acid3-keto-12α-hydroxy-5β-cholan-24-oic acid(5β,12α)-12-Hydroxy-3-oxocholan-24-oic acid12-ALPHA-HYDROXY-3-OXO-5-BETA-CHOLANOICACIDCholan-24-oic acid, 12-hydroxy-3-oxo-, (5β,12α)-
12alpha-Hydroxy-3-oxo-5beta-cholanoate12a-Hydroxy-3-keto-5b-cholan-24-Oate12a-Hydroxy-3-oxo-5b-cholan-24-Oic acid12a-Hydroxy-3-keto-5b-cholan-24-Oic acid(5b,12a)-12-Hydroxy-3-oxocholan-24-Oate12alpha-Hydroxy-3-keto-5beta-cholan-24-Oate(5b,12a)-12-Hydroxy-3-oxocholan-24-Oic acid3-OXO-12.ALPHA.-HYDROXYCHOLAN-24-OIC ACID

Datenbank-Bezeichner

CAS
4185-01-7
PubChem CID
160738
ChEBI
CHEBI:88104
UNII
ID36RLU01B
Nikkaji
J324.809G

Eigenschaften

Berechnete Struktureigenschaften

XLogP
4,5
Polarare Oberfläche (TPSA)
74,6 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
4
Schwere Atome
28

Physikochemische Eigenschaften

Schmelzpunkt
105 °C · >105°C (dec.)
Siedepunkt
545.9 · 545.9±35.0 °C(Predicted)
Dichte
1.124 · 1.124±0.06 g/cm3(Predicted)
storage temp.
-20 °C · -20°C Freezer, Under inert atmosphere
Löslichkeit
Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand
Solid

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk
WGK 3
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3-Oxo-12a-hydroxy-5β-cholanoic Acid is a keto bile acid derivative.

Vor- und nachgelagerte Produkte

Anbieter25 Anbieter

艾吉析科技（上海）有限公司17717235263 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A 3-oxo steroid that is 7-deoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone.

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