(4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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

HCID 475722

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Grundinformationen

CAS: 128730-82-5
Standard-SMILES: C[C@@H]1O[C@@H](OC2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIKey: AMXYFWUYMQOLRN-BHGPNLNISA-N
Summenformel: C47H76O17
Durchschnittliche Molmasse: 913,1 g/mol
Monoisotopische Masse: 912,50825095

Überblick

kalopanaxsaponin H (unspec.) has been reported in Acer pictum and Kalopanax septemlobus with data available.

Namen und Bezeichner

Bevorzugter Name: (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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: (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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
Englischer Name: kalopanax saponin H
Summenformel: C47H76O17
Molmasse: 913.1

Namen und Synonyme

(4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 acidOlean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, (3beta,4alpha)-Kalopanaxsaponin-HDA-54594Olean-12-en-28-oic acid, 3-[(O-.beta.-D-glucopyranosyl-(1.fwdarw.3)-O-6-deoxy-.alpha.-L-mannopyranosyl-(1.fwdarw.2)-.alpha.-L-arabinopyranosyl)oxy]-23-hydroxy-, (3.beta.,4.alpha.)-Macranthoside Akalopax saponin Hkalopanax saponin HMacranthoside A, 10 mM in DMSOOlean-12-en-28-oicacid, 3-[(O-b-D-glucopyranosyl-(13)-O-6-deoxy-a-L-mannopyranosyl-(12)-a-L-arabinopyranosyl)oxy]-23-hydroxy-, (3b,4a)-Olean-12-en-28-oic acid, 3-[(O-β-D-glucopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-23-hydroxy-, (3β,4α)-(4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4

Weitere Namen anzeigen

(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-3-(((2S,3R,4R,5S,6S)-3,5-Dihydroxy-6-methyl-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-4,5-dihydroxytetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid

Datenbank-Bezeichner

CAS: 128730-82-5
PubChem CID: 475722

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 275 Å²
H-Brücken-Donoren: 10
H-Brücken-Akzeptoren: 17
Frei drehbare Bindungen: 9
Schwere Atome: 64
Formalladung: 0
Komplexität: 1.750

Physikochemische Eigenschaften

Schmelzpunkt: 240 · 240-245℃
Siedepunkt: 1006.9 · 1006.9±65.0 °C(Predicted)
Dichte: 1.4 · 1.40±0.1 g/cm3 (20 ºC 760 Torr)
Löslichkeit: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
Aggregatzustand: Powder
pka: 4.63 · 4.63±0.70(Predicted)

Chemie und Industrie

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