85069-37-0 (2-羟基-5-硝基苯甲酸甲酯,Benzyl 2-(Acetylamino)-2-deoxy-3-O-3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranosyl-α-D-galactopyranoside)

CAS号:
85069-37-0
中文名称:
2-羟基-5-硝基苯甲酸甲酯
英文名称:
Benzyl 2-(Acetylamino)-2-deoxy-3-O-3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranosyl-α-D-galactopyranoside
分子式:
C35H40N2O15
分子量:
728.696511268616

2-羟基-5-硝基苯甲酸甲酯(85069-37-0)名称与标识符

名称

中文别名:
2-(乙酰基氨基)-2-脱氧-3-O-[3,4,6-三-O-乙酰基-2-脱氧-2-邻苯二甲酰亚氨基-β-D-吡喃葡萄糖]-α-D-半乳糖吡喃糖苷苄酯;2-羟基-5-硝基苯甲酸甲酯;
英文别名:
Benzyl 2-(Acetylamino)-2-deoxy-3-O-[3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranosyl]-α-D-galactopyranoside;Benzyl 2-(Acetylamino)-2-deoxy-3-O-[3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranosyl]-α-D;A-D-glucopyranosyl]-;85069-37-0;A-D-galactopyranoside;Benzyl 2-(Acetylamino)-2-deoxy-3-O-[3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-;[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-Acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate;Benzyl 2-(Acetylamino)-2-deoxy-3-O-[3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-beta-D-glucopyranosyl]-alpha-D;(2R,3S,4R,5R,6R)-6-(((2S,3R,4R,5R,6R)-3-Acetamido-2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl)oxy)-2-(acetoxymethyl)-5-(1,3-dioxoisoindolin-2-yl)tetrahydro-2H-pyran-3,4-diyl diacetate;Phenylmethyl 2-(Acetylamino)-2-deoxy-3-O-[3,4,6-tri-O-acetyl-2-deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-beta-D-glucopyranosyl]-alpha-D-galactopyranoside;

标识符

InChIKey:
BSCKUXZJPABHMH-DVXKPWCYSA-N
Inchi:
1S/C35H40N2O15/c1-17(39)36-26-30(28(43)24(14-38)50-34(26)47-15-21-10-6-5-7-11-21)52-35-27(37-32(44)22-12-8-9-13-23(22)33(37)45)31(49-20(4)42)29(48-19(3)41)25(51-35)16-46-18(2)40/h5-13,24-31,34-35,38,43H,14-16H2,1-4H3,(H,36,39)/t24-,25-,26-,27-,28+,29-,30-,31-,34+,35+/m1/s1
SMILES:
O([C@H]1[C@H]([C@@H](CO)O[C@@H]([C@@H]1NC(C)=O)OCC1C=CC=CC=1)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(C)=O)O1)OC(C)=O)OC(C)=O)N1C(C2C=CC=CC=2C1=O)=O

2-羟基-5-硝基苯甲酸甲酯(85069-37-0)物化性质

计算特性

  • 精确分子量 : 728.24286857g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 15
  • 同位素质量 : 728.24286857g/mol
  • 重原子数量 : 52
  • 复杂度 : 1300
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 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) : 0.4
  • 拓扑分子极性表面积 : 223Ų