[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Grundinformationen
- Standard-SMILES
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)O- InChIKey
XNUDAPPLLQGQDF-WNJPCWCCSA-N- Summenformel
- C46H74O19
- Durchschnittliche Molmasse
- 931,1 g/mol
- Monoisotopische Masse
- 930,48243015
Überblick
2alpha,20beta,23-Trihydroxy-3beta-(3-O-beta-D-xylopyranosyl-alpha-L-arabinopyranosyloxy)urs-12-ene-28-oic acid beta-D-glucopyranosyl ester has been reported in Schefflera pueckleri and Heptapleurum calyptratum with data available.
Namen und Bezeichner
- Bevorzugter Name
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Namen und Synonyme
CHEMBL499390
Datenbank-Bezeichner
- ChEMBL
CHEMBL499390- Nikkaji
- J1.559.475F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,1
- Polarare Oberfläche (TPSA)
- 315 Ų
- H-Brücken-Donoren
- 12
- H-Brücken-Akzeptoren
- 19
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 65
- Formalladung
- 0
- Komplexität
- 1.790
Zugehörige Reaktionen
0
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