Songarosaponin D
Grundinformationen
- CAS
155762-41-7- Standard-SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O- InChIKey
OSGFJRKJEPQTRB-HMYKJLRXSA-N- Summenformel
- C54H88O23
- Durchschnittliche Molmasse
- 1.105,3 g/mol
- Monoisotopische Masse
- 1.104,57163908
Überblick
Clinopodiside B has been reported in Verbascum songaricum, Verbascum densiflorum, and Clinopodium chinense with data available.
Namen und Bezeichner
- Bevorzugter Name
- Songarosaponin D
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- Englischer Name
- songarosaponin D
- Summenformel
- C54H88O23
- Molmasse
- 1105.26
Namen und Synonyme
Clinopodiside BSongarosaponin DSC9P3ZVQ4T155762-41-7RefChem:931968beta-D-Galactopyranoside, (3-beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(O-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-3))-6-deoxy-3-O-((beta-D-glucopyranosyl-(1-->4)-beta-D-glucopyranosyl-(1-->3)-)-(beta-D-glucopyranosyl-(1-->2))-beta-D-fucopyranosyl)-13 beta,28-++ +epoxy-olea-11-ene-3 beta,16 beta,23-triol(2S,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-4,5-dihydroxy-6-((2R,3R,4S,5S,6R)-5-hydroxy-2-(((1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-4-yl)oxy-2-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol(3.BETA.,4.ALPHA.,16.BETA.)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-.BETA.-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-.BETA.-D-GALACTOPYRANOSIDE
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,2
- Polarare Oberfläche (TPSA)
- 366 Ų
- H-Brücken-Donoren
- 14
- H-Brücken-Akzeptoren
- 23
- Frei drehbare Bindungen
- 12
- Schwere Atome
- 77
- Formalladung
- 0
- Komplexität
- 2.120
Physikochemische Eigenschaften
- Dichte
- 1.49 · 1.49±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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