Epothilone E
Grundinformationen
- CAS
201049-37-8- Standard-SMILES
C/C(=C\c1csc(CO)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1- InChIKey
FCCNKYGSMOSYPV-OKOHHBBGSA-N- Summenformel
- C26H39NO7S
- Durchschnittliche Molmasse
- 509,7 g/mol
- Monoisotopische Masse
- 509,24472376
Überblick
Epothilone E is an epothilone.
Namen und Bezeichner
- Bevorzugter Name
- Epothilone E
- IUPAC
- (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
- Englischer Name
- epothilone E
- Summenformel
- C26H39NO7S
- Molmasse
- 509.66
Namen und Synonyme
epothilone E201049-37-8epothilone-EUK5H6YZZ8A(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-((E)-1-(2-(hydroxymethyl)-1,3-thiazol-4-yl)prop-1-en-2-yl)-8,8,10,12-tetramethyl-4,17-dioxabicyclo(14.1.0)heptadecane-5,9-dioneRefChem:921061(-)-Epothilone E(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-3-((1E)-2-(2-(hydroxymethyl)-4-thiazolyl)-1-methylethenyl)-8,8,10,12-tetramethyl-4,17-dioxabicyclo(14.1.0)heptadecane-5,9-dione4,17-Dioxabicyclo(14.1.0)heptadecane-5,9-dione, 7,11-dihydroxy-3-((1E)-2-(2-(hydroxymethyl)-4-thiazolyl)-1-methylethenyl)-8,8,10,12-tetramethyl-, (1S,3S,7S,10R,11S,12S,16R)-Epothilon EUNII-UK5H6YZZ8A
Weitere Namen anzeigen
epothilone E USP/EP/BP[4S,7R,8S,9S,13R,14S,16S(E)]-13,14-Epoxy-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-[2-(hydroxymethyl)thiazol-4-yl]-1-methylvinyl]-1-oxacyclohexadecane-2,6-dione
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 158 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 788
Physikochemische Eigenschaften
- Siedepunkt
- 715.5 · 715.5±60.0 °C(Predicted)
- Dichte
- 1.187 · 1.187±0.06 g/cm3(Predicted)
- pka
- 13.15 · 13.15±0.10(Predicted)
Chemie und Industrie
Anwendungen
VerwendenEpothilone E is a related compound of Epothilones, which are a novel class of antineoplastic agents with antitubulin activity. In addition, Epothilones utilize a similar mechanism of action to that of taxanes and are less susceptible to multidrug resistance caused by P-glycoprotein. Studies showed that Epothilones exhibit antitumor activity against human cancer cells that are taxane-resistant.
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