(2S,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Grundinformationen
- Standard-SMILES
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
ZMXKPCHQLHYTHY-VEXULLEHSA-N- Summenformel
- C42H66O16
- Durchschnittliche Molmasse
- 827 g/mol
- Monoisotopische Masse
- 826,43508603
Überblick
2alpha,23-Dihydroxy-3alpha-[4-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyloxy]-30-methoxy-30-oxooleana-12-ene-28-oic acid has been reported in Portulaca oleracea with data available.
Namen und Bezeichner
- Bevorzugter Name
- (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Datenbank-Bezeichner
- Nikkaji
- J2.666.169B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 262 Ų
- H-Brücken-Donoren
- 9
- H-Brücken-Akzeptoren
- 16
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 58
- Formalladung
- 0
- Komplexität
- 1.610
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