(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13S,14R,17S)-17-[(E,2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Grundinformationen
- Standard-SMILES
CC(C)(/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@]2(C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO- InChIKey
BFXBTZPRWUPUBU-JZIPOIQXSA-N- Summenformel
- C55H94O24
- Durchschnittliche Molmasse
- 1.139,3 g/mol
- Monoisotopische Masse
- 1.138,61350389
Überblick
BFXBTZPRWUPUBU-JZIPOIQXSA-N has been reported in Panax notoginseng with data available.
Namen und Bezeichner
- Bevorzugter Name
- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13S,14R,17S)-17-[(E,2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13S,14R,17S)-17-[(E,2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,1
- Polarare Oberfläche (TPSA)
- 387 Ų
- H-Brücken-Donoren
- 15
- H-Brücken-Akzeptoren
- 24
- Frei drehbare Bindungen
- 17
- Schwere Atome
- 79
- Formalladung
- 0
- Komplexität
- 2.110
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