114869-97-5 (磺达肝癸钠中间体-A,a-D-Glucopyranoside, methyl4-O-[2-O-acetyl-6-methyl-3-O-(phenylmethyl)-a-L-idopyranuronosyl]-2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-,6-acetate)

CAS号:
114869-97-5
中文名称:
磺达肝癸钠中间体-A
英文名称:
a-D-Glucopyranoside, methyl4-O-[2-O-acetyl-6-methyl-3-O-(phenylmethyl)-a-L-idopyranuronosyl]-2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-,6-acetate
分子式:
C40H47NO15
分子量:
781.798893213272

磺达肝癸钠中间体-A(114869-97-5)名称与标识符

名称

中文别名:
磺达肝癸钠中间体-A;磺达肝癸钠中间体1;磺达肝癸钠二糖中间体;磺达肝癸钠中间体;甲基 4-O-[2-O-乙酰基-6-甲基-3-O-苄基-alpha-L-吡喃艾杜糖醛酸基]-2-脱氧-2-[[苄氧羰基]氨基]-3-O-苄基-alpha-D-吡喃葡萄糖苷 6-乙酸酯;磺达肝癸钠二糖中间体 A;磺达肝癸钠二糖中间体 1KG;
英文别名:
a-D-Glucopyranoside, methyl4-O-[2-O-acetyl-6-methyl-3-O-(phenylmethyl)-a-L-idopyranuronosyl]-2...;Methyl 6-O-acetyl-4-O-(2-O-acetyl-3-O-benzyl-6-methyl-α-L-idopyra nuronosyl)-3-O-benzyl-2-{[(benzyloxy)carbonyl]amino}-2-deoxy-α-D- glucopyranoside;Methyl 6-O-acetyl-3-O-benzyl-N-Cbz-4-O-(methyl 2-O-acetyl-3-O-benzyl-alpha-L-idopyranosyluronate)-alpha-D-glucosaminide;(2R,3S,4S,5R,6R)-5-acetoxy-6-(((2R,3S,4R,5R,6S)-2-(acetoxyMethyl)-4-(benzyloxy)-5-(((benzyloxy)carbonyl)aMino)-6-Methoxytetrahydro-2H-p;Methyl 6-O-acetyl-3-O-benzyl-2-benzyloxycarbonylamino-2-deoxy-4-O-(methyl 2-O-acetyl-3-O-benzyl-alpha-L-idopyranosyluronate)-alpha-D-glucopyranoside;a-D-Glucopyranoside,methyl 4-O-[2-O-acetyl-6-methyl-3-O-(phenylmethyl)-a-L-idopyranuronosyl]-2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-,6-acetate;Methyl 4-O-[2-O-acetyl-6-methyl-3-O-(phenylmethyl)-alpha-L-idopyranuronosyl]-2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-alpha-D-glucopyranoside 6-acetate;(2R,3S,4S,5R,6R)-5-acetoxy-6-(((2R,3S,4R,5R,6S)-2-(acetoxyMethyl)-4-(benzyloxy)-5-(((benzyloxy)carbonyl)aMino)-6-Methoxytetrahydro-2H-pyran-3-yl)oxy)-4-(benzyloxy)-3-hydroxytetrahydro-2H-pyran;a-D-Glucopyranoside,methyl 4-O-[2-O-acetyl-6-methyl-3-O-(phenylmethyl)-a-L-idopyranuronosyl]-2-deox;SCHEMBL7464539;a-D-Glucopyranoside,methyl 4-O-[2-O-acetyl-6-methyl-3-O-(phenylmethyl)-a-L-idopyranuronosyl]-2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-,6-acetate;methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate;Methyl 6-O-acetyl-4-O-(2-O-acetyl-3-O-benzyl-6-methyl-?-L-idopyra nuronosyl)-3-O-benzyl-2-{[(benzyloxy)carbonyl]amino}-2-deoxy-?-D- glucopyranoside;114869-97-5;methyl (2R,3S,4S,5R,6R)-5-(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-2-[(acetyloxy)methyl]-4-(benzyloxy)-5-{[(benzyloxy)carbonyl]amino}-6-methoxyoxan-3-yl]oxy}-4-(benzyloxy)-3-hydroxyoxane-2-carboxylate;Fondaparinux sodium intermediate;methyl (2R,3S,4S,5R,6R)-5-acetoxy-6-(((2R,3S,4R,5R,6S)-2-(acetoxymethyl)-4-(benzyloxy)-5-(((benzyloxy)carbonyl)amino)-6-methoxytetrahydro-2H-pyran-3-yl)oxy)-4-(benzyloxy)-3-hydroxytetrahydro-2H-pyran-2-carboxylate;

标识符

MDL:
MFCD07778112
InChIKey:
BGUKEPYIGDENDQ-XTGDPAKNSA-N
Inchi:
1S/C40H47NO15/c1-24(42)49-23-29-32(55-39-36(53-25(2)43)34(31(44)35(56-39)37(45)47-3)51-21-27-16-10-6-11-17-27)33(50-20-26-14-8-5-9-15-26)30(38(48-4)54-29)41-40(46)52-22-28-18-12-7-13-19-28/h5-19,29-36,38-39,44H,20-23H2,1-4H3,(H,41,46)/t29-,30-,31+,32-,33-,34+,35-,36-,38+,39-/m1/s1
SMILES:
O([C@H]1[C@@H]([C@H]([C@@H]([C@H](C(=O)OC)O1)O)OCC1C=CC=CC=1)OC(C)=O)[C@@H]1[C@@H](COC(C)=O)O[C@@H]([C@@H]([C@H]1OCC1C=CC=CC=1)NC(=O)OCC1C=CC=CC=1)OC

磺达肝癸钠中间体-A(114869-97-5)物化性质

实验特性

  • PSA : 192.84
  • 溶解度 : 几乎不溶 (0.016 g/L) (25 ºC),
  • 密度 : 1.33±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 781.29461
  • 氢键供体数量 : 2
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 20
  • 同位素质量 : 781.29456979g/mol
  • 重原子数量 : 56
  • 复杂度 : 1240
  • 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) : 3.5
  • 拓扑分子极性表面积 : 193Ų