(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Grundinformationen
- CAS
70880-60-3- Standard-SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
XVPVVWNZAJAPLF-MMPILWSFSA-N- Summenformel
- C50H80O23
- Durchschnittliche Molmasse
- 1.049,2 g/mol
Überblick
XVPVVWNZAJAPLF-MMPILWSFSA-N has been reported in Cestrum nocturnum and Anemarrhena asphodeloides with data available.
Namen und Bezeichner
- Bevorzugter Name
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- Englischer Name
- [(25R)-2α-Hydroxyspirosta-5-ene-3β-yl]4-O-(2-O-β-D-glucopyranosyl-3-O-β-D-xylopyranosyl-β-D-glucopyranosyl)-β-D-galactopyranoside
- Summenformel
- C50H80O23
- Molmasse
- 1049.16
Namen und Synonyme
CHEMBL445227Karatavioside A[(25R)-2α-Hydroxyspirosta-5-ene-3β-yl]4-O-(2-O-β-D-glucopyranosyl-3-O-β-D-xylopyranosyl-β-D-glucopyranosyl)-β-D-galactopyranoside[(25R)-2α-Hydroxyspirosta-5-ene]-3β-yl 4-O-(2-O-β-D-glucopyranosyl-3-O-β-D-xylopyranosyl-β-D-glucopyranosyl)-β-D-galactopyranoside[(25R)-2α-Hydroxyspirost-5-en-3β-yl]4-O-[2-O-(β-D-glucopyranosyl)-3-O-(β-D-xylopyranosyl)-β-D-glucopyranosyl]-β-D-galactopyranosideβ-D-Galactopyranoside, (2α,3β,25R)-2-hydroxyspirost-5-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-
Datenbank-Bezeichner
- CAS
70880-60-3- ChEMBL
CHEMBL445227
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -2,2
- Polarare Oberfläche (TPSA)
- 355 Ų
- H-Brücken-Donoren
- 13
- H-Brücken-Akzeptoren
- 23
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 73
- Formalladung
- 0
- Komplexität
- 1.940
Physikochemische Eigenschaften
- Dichte
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 12.77 · 12.77±0.70(Predicted)
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
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