(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Grundinformationen
- Standard-SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5C=CC5=C7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@]56C)[C@]4(C)CO)O[C@@H]3C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O- InChIKey
ZZOVPKZMJSOHOS-JMQPMNDJSA-N- Summenformel
- C54H88O22
- Durchschnittliche Molmasse
- 1.089,3 g/mol
- Monoisotopische Masse
- 1.088,57672446
Überblick
ZZOVPKZMJSOHOS-JMQPMNDJSA-N has been reported in Buddleja officinalis with data available.
Namen und Bezeichner
- Bevorzugter Name
- (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- IUPAC
- (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,7
- Polarare Oberfläche (TPSA)
- 357 Ų
- H-Brücken-Donoren
- 14
- H-Brücken-Akzeptoren
- 22
- Frei drehbare Bindungen
- 12
- Schwere Atome
- 76
- Formalladung
- 0
- Komplexität
- 2.110
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