7,12 Diketolithocholic acid methyl ester
Grundinformationen
- CAS
10538-66-6- 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(=O)[C@]12C- InChIKey
PMCNWQOSYVVSNW-YPFJJNLTSA-N- Summenformel
- C25H38O5
- Durchschnittliche Molmasse
- 418,6 g/mol
Namen und Bezeichner
- Bevorzugter Name
- 7,12 Diketolithocholic acid methyl ester
- IUPAC
- methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
- Englischer Name
- 5-beta-Cholanic acid-3-alpha-ol-7,12-dione methyl ester
- Summenformel
- C25H38O5
- Molmasse
- 418.57
Namen und Synonyme
10538-66-67,12 Diketolithocholic acid methyl ester(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7,12-dioxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl estermethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoatemethyl (4R)-4-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-4,11-dioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoateAllocholic Acid Impurity 3SCHEMBL15537933CS-M3304KAA53866MFCD00271387AKOS037650568CS-14994
Weitere Namen anzeigen
Cholic Acid Impurity 64Allocholic Acid Impurity 157,12-DIKETOLITHOCHOLIC ACID METHYL ESTER5-beta-Cholanic acid-3-alpha-ol-7,12-dione methyl esterCholan-24-oic acid, 3-hydroxy-7,12-dioxo-, methyl ester, (3α,5β)-
(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7,12-dioxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoicacidmethylestermethyl (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 80,7 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 731
Physikochemische Eigenschaften
- Schmelzpunkt
- 155 · 155-156 °C
- Siedepunkt
- 538.423 · 538.423±50.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.134 · 1.134±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.993 · 14.993±0.70(predicted)
Chemie und Industrie
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