methyl (4R,4aS,6aR,6aR,6bR,7S,8aR,10S,12aS,14bS)-10-[(2R,3R,4R,5S,6R)-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,7-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Grundinformationen
- Standard-SMILES
COC(=O)[C@@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5C[C@H](O)[C@]43C)[C@@H]1CC(C)(C)C[C@H]2O- InChIKey
BPRBJZJTWYVIKZ-UTWOXRLNSA-N- Summenformel
- C49H80O19
- Durchschnittliche Molmasse
- 973,1 g/mol
- Monoisotopische Masse
- 972,52938034
Überblick
BPRBJZJTWYVIKZ-UTWOXRLNSA-N has been reported in Polygonatum sibiricum with data available.
Namen und Bezeichner
- Bevorzugter Name
- methyl (4R,4aS,6aR,6aR,6bR,7S,8aR,10S,12aS,14bS)-10-[(2R,3R,4R,5S,6R)-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,7-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- methyl (4R,4aS,6aR,6aR,6bR,7S,8aR,10S,12aS,14bS)-10-[(2R,3R,4R,5S,6R)-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,7-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1
- Polarare Oberfläche (TPSA)
- 304 Ų
- H-Brücken-Donoren
- 11
- H-Brücken-Akzeptoren
- 19
- Frei drehbare Bindungen
- 10
- Schwere Atome
- 68
- Formalladung
- 0
- Komplexität
- 1.870
Zugehörige Reaktionen
0
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