[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Grundinformationen
- CAS
83529-62-8- Standard-SMILES
COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@@H]2CO)cc1O- InChIKey
RMJYDWRKVAGFGZ-CPPDSBOHSA-N- Summenformel
- C30H38O15
- Durchschnittliche Molmasse
- 638,6 g/mol
- Monoisotopische Masse
- 638,22107052
Überblick
AC1O52VJ has been reported in Acanthus ebracteatus, Rehmannia glutinosa, and other organisms with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
- IUPAC
- [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
- Englischer Name
- LEUCOSCEPTOSIDEA
- Summenformel
- C30H38O15
- Molmasse
- 638.61
Namen und Synonyme
AC1O52VJ[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoateSCHEMBL5918043DTXSID60424288NSC729646NSC-729646(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3-hydroxy-4-methoxyphenyl)acrylate.beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-4-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl]-[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,2
- Polarare Oberfläche (TPSA)
- 234 Ų
- H-Brücken-Donoren
- 8
- H-Brücken-Akzeptoren
- 15
- Frei drehbare Bindungen
- 12
- Schwere Atome
- 45
- Formalladung
- 0
- Komplexität
- 952
Physikochemische Eigenschaften
- Siedepunkt
- 884.547 · 884.547±65.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.545 · 1.545±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.728 · 9.728±0.31(predicted)
Chemie und Industrie
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