Uralsaponin A

uralsaponin A · Glycyrrhezinic acid · (20S)-3β-[(2-O-β-D-Glucopyranuronosyl-β-D-glucopyranuronosyl)oxy]-11-oxooleana-12-ene-30-oic acid · (18β)-3β-[2-O-(β-D-Glucopyranuronosyl)-β-D-glucopyranuronosyloxy]-11-oxooleana-12-ene-30-oic acid · 20β-Carboxy-11-oxo-30-norolean-12-en-3β-yl 2-O-β-D-glucopyranuronosyl-β-D-glucopyranosiduronic acid · (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

https://huagongshe.com/de/chemical/128229

Identifikatoren & physikalische Daten

CAS No.	103000-77-7
Summenformel	C42H62O16
Durchschnittliche Molmasse	822,9 g/mol
Monoisotopische Masse	822,40378589 g/mol
SMILES	CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey	LPLVUJXQOOQHMX-MOGLOQIBSA-N
PubChem CID	128229

Chemische & physikalische Eigenschaften

XLogP	3,7
Polarare Oberfläche (TPSA)	267
H-Brücken-Donoren	8
H-Brücken-Akzeptoren	16
Frei drehbare Bindungen	7
Schwere Atome	58
Formalladung	0
Komplexität	1.730
Lipide	Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C30 isoprenoids (triterpenes) [PR0106]
Siedepunkt	971.4±65.0 °C(Predicted)
Dichte	1.43±0.1 g/cm3(Predicted)
pKa (Säurekonstante)	2.76±0.70(Predicted)