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QS 21 | 141256-04-4

Product Name:QS 21

CAS No:141256-04-4
MF:C92H148O46
MW:1990.13192g/mol
CID:159410
PubChem ID:72809956
Introduction
中文名称:QS-21CAS:141256-04-4英文名称:QS-21 ADJUVANTEINECS: 分子式:C92H148O46分子量:1990.14
Names and Identifiers
  • QS-21
  • QS-21 ADJUVANT
  • b-D-Glucopyranosiduronic acid, (3b,4a,16a)-28-[[O-D-apio-b-D-furanosyl-(1®3)-O-b-D-xylopyranosyl-(1®4)-O-6-deoxy-a-L-mannopyranosyl-(1®2)-4-O-[5-[[5-(a-L-arabinofuranosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-6-deoxy-b-D-galactopyranosyl]oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-ylO-b-D-galactopyranosyl-(1®2)-O-[b-D-xylopyranosyl-(1®3)]-
  • (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[5-[5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-6-methyl-octanoyl]oxy-3-hydroxy-6-methyl-octanoyl]oxy-4-h
  • QA 21
  • QA 21V1
  • QS 21
  • QS-21-Api
  • Saponin QA 21V1
  • CL130
  • β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[[O-D-apio-β-D-furanosyl-(1→3)-O-β-D-xylopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-4-O-[5-[[5-(α-L-arabinofuranosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-6-deoxy-β-D-galactopyranosyl]oxy]-16-hydroxy-23,28-dioxoole...
  • InChIKey:CNEYUDLWGDOPIY-HUUTXQBQSA-N
  • Inchi:1S/C92H148O46/c1-13-36(3)46(126-54(102)25-41(98)24-47(37(4)14-2)127-80-63(111)59(107)49(30-94)128-80)23-40(97)26-55(103)131-70-56(104)38(5)124-82(73(70)136-79-65(113)61(109)68(39(6)125-79)132-78-67(115)69(45(100)32-122-78)133-84-75(116)91(120,34-96)35-123-84)138-85(119)92-22-21-86(7,8)27-43(92)42-15-16-51-87(9)19-18-53(88(10,33-95)50(87)17-20-89(51,11)90(42,12)28-52(92)101)130-83-74(137-81-64(112)60(108)58(106)48(29-93)129-81)71(66(114)72(135-83)76(117)118)134-77-62(110)57(105)44(99)31-121-77/h15,33,36-41,43-53,56-75,77-84,93-94,96-101,104-116,120H,13-14,16-32,34-35H2,1-12H3,(H,117,118)/t36?,37?,38-,39-,40?,41?,43+,44+,45+,46?,47?,48+,49-,50+,51?,52+,53-,56+,57-,58-,59-,60-,61-,62+,63+,64+,65+,66-,67+,68-,69-,70+,71-,72-,73-,74+,75-,77+,78+,79-,80+,81-,82+,83+,84+,87-,88-,89+,90+,91+,92+/m0/s1
  • SMILES:[C@@]12(CCC(C)(C)C[C@]1([H])C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@H]5[C@H](O)[C@H]([C@@H](O)[C@@H](CO)O5)O)C(=O)O)[C@@](C)(C=O)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O)C(=O)O[C@H]1O[C@H]([C@@H](O)[C@@H](OC(=O)CC(O)CC(C(C)CC)OC(=O)CC(O)CC(C(C)CC)O[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O2)[C@@H]1O[C@@H]1O[C@H]([C@H](O[C@H]2OC[C@@H](O)[C@H](O[C@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)C)C
Chemical and Physical Properties

Computed Properties

  • 精确分子量: 1988.924177
  • 氢键供体数量: 23
  • 氢键受体数量: 46
  • 可旋转化学键数量: 38
  • 同位素质量: 1988.924177
  • 重原子数量: 138
  • 复杂度: 4100
  • 同位素原子数量: 0
  • 确定原子立构中心数量: 45
  • 不确定原子立构中心数量: 6
  • 确定化学键立构中心数量: 0
  • 不确定化学键立构中心数量: 0
  • 共价键单元数量: 1
  • 疏水参数计算参考值(XlogP): -2.4
  • 拓扑分子极性表面积: 717

Experimental Properties

  • 沸点: °Cat760mmHg
  • 闪点: °C
  • 溶解度: Very 微溶 (0.2 g/L) (25 ºC),
  • 密度: 1.52±0.1 g/cm3 (20 ºC 760 Torr),
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HY-101092-10mM*1mLinDMSO 99.20% In-stock 10mM*1mLinDMSO ¥15762 26 Jul. 2023
HY-101092-10mM*1 mL in DMSO 99.20% In-stock 10mM*1 mL in DMSO ¥15762 31 Aug. 2023
HY-101092-1mg 99.20% In-stock 1mg ¥1714 31 Aug. 2023
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HY-101092-5mg 99.20% In-stock 5mg ¥4500 31 Aug. 2023
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