(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,8aR,9R,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Grundinformationen
- Standard-SMILES
CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1- InChIKey
DQEFKNQXUJVIAB-CRISDJGBSA-N- Summenformel
- C41H66O13
- Durchschnittliche Molmasse
- 767 g/mol
- Monoisotopische Masse
- 766,45034217
Überblick
DQEFKNQXUJVIAB-CRISDJGBSA-N has been reported in Astragalus sinicus with data available.
Namen und Bezeichner
- Bevorzugter Name
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,8aR,9R,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,8aR,9R,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,1
- Polarare Oberfläche (TPSA)
- 216 Ų
- H-Brücken-Donoren
- 8
- H-Brücken-Akzeptoren
- 13
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 54
- Formalladung
- 0
- Komplexität
- 1.470
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