(4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5S)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Grundinformationen
- Standard-SMILES
CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]56C)[C@@]4(C)CO)OC[C@H](O)[C@@H]3O)[C@@H]2O)OC[C@@H]1O- InChIKey
CHRGNXRMUGUQPZ-WWLVEGAQSA-N- Summenformel
- C48H76O17
- Durchschnittliche Molmasse
- 925,1 g/mol
- Monoisotopische Masse
- 924,50825097
Überblick
CHRGNXRMUGUQPZ-WWLVEGAQSA-N has been reported in Sapindus mukorossi with data available.
Namen und Bezeichner
- Bevorzugter Name
- (4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5S)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5S)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 261 Ų
- H-Brücken-Donoren
- 8
- H-Brücken-Akzeptoren
- 17
- Frei drehbare Bindungen
- 10
- Schwere Atome
- 65
- Formalladung
- 0
- Komplexität
- 1.810
Zugehörige Reaktionen
0
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