methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
Grundinformationen
- Standard-SMILES
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@](C)(C(=O)OC)C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)CC[C@]34C)[C@@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O- InChIKey
ZTGXFUGGESHWDU-BEMURPLFSA-N- Summenformel
- C56H90O24
- Durchschnittliche Molmasse
- 1.147,3 g/mol
- Monoisotopische Masse
- 1.146,58220376
Überblick
ZTGXFUGGESHWDU-BEMURPLFSA-N has been reported in Robinia pseudoacacia with data available.
Namen und Bezeichner
- Bevorzugter Name
- methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
- IUPAC
- methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 369 Ų
- H-Brücken-Donoren
- 12
- H-Brücken-Akzeptoren
- 24
- Frei drehbare Bindungen
- 14
- Schwere Atome
- 80
- Formalladung
- 0
- Komplexität
- 2.260
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