(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
Grundinformationen
- CAS
1516887-33-4- Standard-SMILES
C/C=C1/C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12- InChIKey
RDCBMNFSJFALPG-VRYJCBLKSA-N- Summenformel
- C26H40O4
- Durchschnittliche Molmasse
- 416,6 g/mol
Namen und Bezeichner
- Bevorzugter Name
- (R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
- IUPAC
- (4R)-4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- Englischer Name
- (E)-3α-hydroxy-6-ethylidene-7-keto-5β-cholan-24-oic acid
- Summenformel
- C26H40O4
- Molmasse
- 416.59
Namen und Synonyme
1516887-33-4(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid(E)-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic acid(4R)-4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid(R)-4-((3R5R8S9S10R13R14S17RE)-6-Ethylidene-3-hydroxy-1013-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidObeticholic Acid Impurity 25MFCD28411244SCHEMBL17445150RDCBMNFSJFALPG-VRYJCBLKSA-NAKOS026674092DS-9964F11527
Weitere Namen anzeigen
T023-M5Obeticholic Acid-GObeticholic Acid N-2Obeticholic Acid N-5Cholic acid impurity 54route 3 N-1 intermediateObeticholic Acid intermdiate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,3
- Polarare Oberfläche (TPSA)
- 74,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 741
Physikochemische Eigenschaften
- Siedepunkt
- 573.1 · 573.1±43.0 °C(Predicted)
- Dichte
- 1.142 · 1.142±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.76 · 4.76±0.10(Predicted)
- InChIKey
- RDCBMNFSJFALPG-QNLZCKQPNA-N
- SMILES
- C[C@]12CC[C@@H](O)C[C@@]1([H])/C(=C\C)/C(=O)[C@@]1([H])[C@]3([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@]21[H] |&1:1,4,7,14,16,20,22,29,33,r|
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P301+P317, P304+P340, 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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302
Chemie und Industrie
Anwendungen
VerwendenA byproduct in the synthesis of Obeticholic Acid (E899810). May be useful in the treatment of liver diseases.
Anbieter100 Anbieter
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
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Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
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北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
艾琪康医药科技（上海）有限公司13661411401 · [email protected]
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