3554-90-3 (2-乙酰氨基-2-去氧-3-O-(β-D-吡喃半乳糖基)-D-半乳糖,2-Acetamido-2-deoxy-3-O-(b-D-galactopyranosyl)-D-galactose)

CAS号:
3554-90-3
中文名称:
2-乙酰氨基-2-去氧-3-O-(β-D-吡喃半乳糖基)-D-半乳糖
英文名称:
2-Acetamido-2-deoxy-3-O-(b-D-galactopyranosyl)-D-galactose
分子式:
C14H25NO11
分子量:
383.348405599594

2-乙酰氨基-2-去氧-3-O-(β-D-吡喃半乳糖基)-D-半乳糖(3554-90-3)名称与标识符

名称

中文别名:
2-乙酰氨基-2-去氧-3-O-(β-D-吡喃半乳糖基)-D-半乳糖;beta-D-半乳糖基-(1→3)-N-乙酰基-D-半乳糖胺;3)-N-乙酰基-D-半乳糖胺;
英文别名:
D-Galactose,2-(acetylamino)-2-deoxy-3-O-b-D-galactopyranosyl-;2-Acetamido-2-deoxy-3-O-(β-D-galactopyranosyl)-D-galactose;2-ACETAMIDO-2-DEOXY-3-O-(ß-D-GALACTOPYRANOSYL)-D-GALACTOSE;Gal1-β-3GalNAc;A-D-glucopyranoside;A-D-Glucopyranosyl-;A-D-laminaribioside;galacto-N-biose;Methyl;Methyl 3-O-;beta-Galactosyl-(1→3)-N-acetylgalactosamine;Erythrocyte T antigen;beta-D-Gal(1-3)alpha-D-galnac;beta-D-Galactosyl(1-3)-N-acetyl-D-galactosamine;T antigen, mucin-type;Antigen, erythrocyte T;TF-antigen;2-acetamido-2-deoxy-3-O-(beta--galactopyranosyl)-D-galactose;Gal(beta-3)galnac;Gal(beta1-3)galnac;DTXSID90956926;T mucin-type carbohydrate antigen;2-Acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-D-galactose;T-antigen, erythrocyte;2-(acetylamino)-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactose;2-Deoxy-3-O-hexopyranosyl-2-[(1-hydroxyethylidene)amino]hexose;2-Acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-beta-D-galactopyranose;Galbeta(1-3)galnac;2-acetamido-2-deoxy-3-O-beta-d-galactopyranosyl-d-galactose;3554-90-3;Thomsen-friedenreich antigen;Gal-galnac;Thomson-friedenreich antigen;T antigen, mucin-type carbohydrate;D-Galactose, 2-(acetylamino)-2-deoxy-3-O-beta-D-galactopyranosyl-;SCHEMBL10276881;N-[(2R,3R,4S,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide;2-Acetamido-2-deoxy-3-O-(beta-galactopyranosyl)-D-galactose;T-Crypt antigen;

标识符

InChIKey:
QCQYVCMYGCHVMR-AAZUGDAUSA-N
Inchi:
1S/C14H25NO11/c1-5(19)15-6(2-16)13(9(21)7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)/t6-,7+,8+,9-,10-,11-,12+,13+,14-/m0/s1
SMILES:
O1[C@H](CO)[C@@H]([C@@H]([C@H]([C@@H]1O[C@H]([C@H](C=O)NC(C)=O)[C@H]([C@@H](CO)O)O)O)O)O

2-乙酰氨基-2-去氧-3-O-(β-D-吡喃半乳糖基)-D-半乳糖(3554-90-3)物化性质

实验特性

  • LogP : -5.01990
  • PSA : 206.24000
  • 折射率 : 1.6
  • 沸点 : 795.5±60.0 °C at 760 mmHg
  • 熔点 : 159-160°C
  • 蒸气压 : 0.0±6.3 mmHg at 25°C
  • 闪点 : 434.9±32.9 °C
  • 溶解度 : 易溶 (290 g/L) (25 ºC),
  • 密度 : 1.58±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 383.14300
  • 氢键供体数量 : 8
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 5
  • 同位素质量 : 383.143
  • 重原子数量 : 26
  • 复杂度 : 480
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 不确定原子立构中心数量 : 3
  • 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
  • 拓扑分子极性表面积 : 198A^2

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