75645-27-1 (乳糖-N-三糖,Lacto-N-triose II)

CAS号:
75645-27-1
中文名称:
乳糖-N-三糖
英文名称:
Lacto-N-triose II
分子式:
C20H35NO16
分子量:
545.489008188248

乳糖-N-三糖(75645-27-1)名称与标识符

名称

中文别名:
乳糖-N-三糖;乳糖-N-三糖II;beta-D-吡喃半乳糖基-(1->3)-2-乙酰氨基-2-脱氧-beta-D-吡喃葡萄糖基-(1->3)-alpha-D-吡喃半乳糖;
英文别名:
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetami;3)-O-b-D-galactopyranosyl-(1®D-Glucose,O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1®Lacto-N-Triaose;LNT2;Lacto-N-triose II;LNT II; alpha-D-Galactopyranose, O-beta-D-galactopyranosyl-(1-3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1-3)-; Hexopyranosyl-(1->3)-2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl-(1->3)hexopyranose;Lacto-N-triose I;alpha-D-Galactopyranose, O-beta-D-galactopyranosyl-(1-3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1-3)-;Hexopyranosyl-(1->3)-2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl-(1->3)hexopyranose;DTXSID90982866;CHEBI:193905;N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide;1ST177380;75645-27-1;64317-83-5;D-Glucose,O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1®3)-O-b-D-galactopyranosyl-(1®4)-;N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]acetamide;DA-64847;

标识符

MDL:
MFCD15145467
InChIKey:
CJOPBLPCFAQCNO-NJGGIFKPSA-N
Inchi:
1S/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17+,18+,19+,20+/m1/s1
SMILES:
O1[C@H](CO)[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]1[C@H]([C@@H](O)O[C@H](CO)[C@@H]1O)O)NC(C)=O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O

乳糖-N-三糖(75645-27-1)物化性质

实验特性

  • 折射率 : 1.65
  • 沸点 : 962.8°C at 760 mmHg
  • 闪点 : 536.1°C
  • 密度 : 1.71

计算特性

  • 精确分子量 : 545.196
  • 氢键供体数量 : 11
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 8
  • 同位素质量 : 545.196
  • 重原子数量 : 37
  • 复杂度 : 747
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 15
  • 不确定原子立构中心数量 : 0
  • 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) : -5.8
  • 拓扑分子极性表面积 : 278A^2