(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

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Grundinformationen

CAS: 168288-06-0
Standard-SMILES: C[C@@H]1O[C@@H](O[C@H]2[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)[C@@H](O)[C@@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CYENWVJHJXHASB-KRFPVIKXSA-N
Summenformel: C53H86O23
Durchschnittliche Molmasse: 1.091,2 g/mol
Monoisotopische Masse: 1.090,55598899

Überblick

(3β,4β,21β,22β)-22-(α-L-Arabinopyranosyloxy)-21,23-dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid has been reported in Pueraria montana var. lobata with data available.

Namen und Bezeichner

Bevorzugter Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Namen und Synonyme

168288-06-0DTXSID201099161(3I(2),4I(2),21I(2),22I(2))-22-(I+/--L-Arabinopyranosyloxy)-21,23-dihydroxyolean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-galactopyranosyl-(1a2)-I(2)-D-glucopyranosiduronic acid

Datenbank-Bezeichner

CAS: 168288-06-0
PubChem CID: 10011415
DTXSID: DTXSID201099161

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 374 Å²
H-Brücken-Donoren: 14
H-Brücken-Akzeptoren: 23
Frei drehbare Bindungen: 11
Schwere Atome: 76
Formalladung: 0
Komplexität: 2.120

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