(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
Grundinformationen
- CAS
127475-47-2- Standard-SMILES
CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC(=O)[C@](C)(C(C)C(C)C)[C@H](C(=O)O)[C@]1(C)CC3- InChIKey
FBAPXRMZLULGNA-LEAUMUBASA-N- Summenformel
- C38H60O11
- Durchschnittliche Molmasse
- 692,9 g/mol
- Monoisotopische Masse
- 692,41356273
Namen und Bezeichner
- Bevorzugter Name
- (1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
- IUPAC
- (1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
- Englischer Name
- WF 11605
- Summenformel
- C38H60O11
- Molmasse
- 692.88
Namen und Synonyme
(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid9-Acetoxy-2-(1,2-dimethylpropyl)-8-((beta-D-glucopyranosyl)oxy)-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-2,4a,7,7,10a,12a-hexamethyl-3-oxochrysene-1-carboxylic acidDTXSID10925896(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-(Acetyloxy)-8-(beta-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydrochrysene-1-carboxylic acid9-(Acetyloxy)-8-(hexopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydrochrysene-1-carboxylic acidWF 11605D:C-Friedo-B':A'-neo-19,20-secogammacer-8-en-19-oic acid, 2-(acetyloxy)-3-(hexopyranosyloxy)-16-oxo-1-Chrysenecarboxylic acid, 9-(acetyloxy)-2-[(1R)-1,2-dimethylpropyl]-8-(β-D-glucopyranosyloxy)-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-2,4a,7,7,10a,12a-hexamethyl-3-oxo-, (1S,2R,4aS,6aR,8R,9R,10aS,12aS)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4
- Polarare Oberfläche (TPSA)
- 180 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 11
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 49
- Formalladung
- 0
- Komplexität
- 1.370
Physikochemische Eigenschaften
- Siedepunkt
- 776.106 · 776.106±60.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.26 · 1.260±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.561 · 4.561±0.70(predicted)
Chemie und Industrie
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