(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Grundinformationen
- CAS
24404-48-6- Standard-SMILES
CC1(C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
DXJCPZYEMVPDFE-WYKNMHPDSA-N- Summenformel
- C35H54O9
- Durchschnittliche Molmasse
- 618,8 g/mol
Überblick
Saponaroside has been reported in Saponaria officinalis with data available.
Namen und Bezeichner
- Bevorzugter Name
- (3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
- IUPAC
- (3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
- Englischer Name
- 3β-(β-D-Xylopyranosyloxy)-5α-olean-12-ene-23,28-dioic acid
- Summenformel
- C35H54O9
- Molmasse
- 618.8
Namen und Synonyme
Saponaroside24404-48-6(3ss,4a)-3-(ss-D-Xylopyranosyloxy)-olean-12-ene-23,28-dioic Acid3β-(β-D-Xylopyranosyloxy)-5α-olean-12-ene-23,28-dioic acidOlean-12-ene-23,28-dioic acid, 3-(β-D-xylopyranosyloxy)-, (3β,4α)- (9CI)
Datenbank-Bezeichner
- CAS
24404-48-6
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,7
- Polarare Oberfläche (TPSA)
- 154 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 44
- Formalladung
- 0
- Komplexität
- 1.230
Physikochemische Eigenschaften
- Schmelzpunkt
- 220 · 220-222 °C
- Siedepunkt
- 747.679 · 747.679±60.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.291 · 1.291±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.358 · 4.358±0.70(predicted)
Chemie und Industrie
Anwendungen
VerwendenSaponaroside is an extract from Saponaria officinalis roots and is the β-D-xylopyranoside of Gypsogenic Acid (G931805); a triterpenoid saponin of the Caryophyllaceae family that is shown to be a promising antiplaque and anticaries agent.
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