(2S,4S,6aR,8aS,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Grundinformationen
- Standard-SMILES
CC1(C)CC[C@]2(C(=O)O)CCC3(CO)C(=CCC4[C@@]5(C)C[C@H](O)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)C2C1- InChIKey
DBJLNNAUDGIUAE-IFWHMFQVSA-N- Summenformel
- C36H56O12
- Durchschnittliche Molmasse
- 680,8 g/mol
- Monoisotopische Masse
- 680,37717723
Überblick
(2S,4S,6aR,8aS,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid has been reported in Polygala japonica with data available.
Namen und Bezeichner
- Bevorzugter Name
- (2S,4S,6aR,8aS,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
- IUPAC
- (2S,4S,6aR,8aS,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 214 Ų
- H-Brücken-Donoren
- 8
- H-Brücken-Akzeptoren
- 12
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 48
- Formalladung
- 0
- Komplexität
- 1.330
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