(2S,3R,4S,5R)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-3,4,5-triol
Grundinformationen
- Standard-SMILES
CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
SYUYZPNEOBRDLE-GUIQJDCQSA-N- Summenformel
- C35H58O7
- Durchschnittliche Molmasse
- 590,8 g/mol
- Monoisotopische Masse
- 590,4182542
Überblick
(2S,3R,4S,5R)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-3,4,5-triol has been reported in Melilotus officinalis with data available.
Namen und Bezeichner
- Bevorzugter Name
- (2S,3R,4S,5R)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-3,4,5-triol
- IUPAC
- (2S,3R,4S,5R)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-3,4,5-triol
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,9
- Polarare Oberfläche (TPSA)
- 120 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 42
- Formalladung
- 0
- Komplexität
- 1.090
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