3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester

HCID 9931088

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Grundinformationen

CAS: 10538-59-7
Standard-SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FNBYYFMYNRYPPC-YLOOLPOOSA-N
Summenformel: C25H40O4
Durchschnittliche Molmasse: 404,6 g/mol
Monoisotopische Masse: 404,29265976

Namen und Bezeichner

Bevorzugter Name: 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester
IUPAC: methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Englischer Name: 7-ketolithocholic Methyl ester
Summenformel: C25H40O4
Molmasse: 404.59

Namen und Synonyme

3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl esterRefChem:505548963-025-410538-59-7Nutriacholic Acid Methyl Ester7-ketolithocholic Methyl esterMFCD00271395C25H40O4Methyl 3alpha-hydroxy-7-oxo-5beta-cholan-24-oate3alpha-Hydroxy-7-oxo-5beta-cholanic Acid Methyl Ester(R)-Methyl 4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoatemethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

Weitere Namen anzeigen

Danazol Impurity 26Obeticholic Acid N-4route 3 intermediate2Obeticholic intermediate-2obeticholic acid intermediate 2Ursodeoxycholic Acid Impurity 35Methyl 7-keto-3α-hydroxy-5β-cholanoateMethyl 7-keto-3a-hydroxy-5b-cholanoateMethyl 3α-hydroxy-7-oxo-5β-cholan-24-oate

Obeticholic Acid Impurity RFNBYYFMYNRYPPC-YLOOLPOOSA-N3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid Methyl Ester; 3alpha-Hydroxy-7-oxo-5beta-cholanic Acid Methyl Ester; 7-Ketolithocholic Acid Methyl Ester; Methyl 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oate; Methyl 3alpha-Hydroxy-7-oxo-5beta-cholanoate; Methyl 7-Keto-3alpha-hydroxy-5beta-cholanoatemethyl 7-ketolithocholateCholan-24-oic acid, 3-hydroxy-7-oxo-, methyl ester, (3a,5b)-SCHEMBL22934907-oxolithocholic acid methyl esterDTXSID101258388

Datenbank-Bezeichner

CAS: 10538-59-7
PubChem CID: 9931088
DTXSID: DTXSID101258388
EC Number: 963-025-4
Nikkaji: J596.077K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 29
Formalladung: 0
Komplexität: 659

Physikochemische Eigenschaften

Schmelzpunkt: 107 · 107-109℃
Siedepunkt: 505.7 · 505.7±25.0 °C(Predicted)
Dichte: 1.085 · 1.085±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 15.02 · 15.02±0.70(Predicted)
InChIKey: FNBYYFMYNRYPPC-CSEBQVRTNA-N
SMILES: C[C@]12CC[C@]3([H])[C@]4(CC[C@@H](O)C[C@@]4([H])CC(=O)[C@@]3([H])[C@]1([H])CC[C@]2([H])[C@H](C)CCC(=O)OC)C |&1:1,4,6,9,12,17,19,23,25,r|

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Chemie und Industrie

Anwendungen

VerwendenNutriacholic Acid Methyl Ester is the methyl ester of Nutriacholic Acid (N925550) which is a derivative of Lithocholic Acid (L469180), a cholic acid derivative as TGR5 modulator.