114903-05-8 (磺达肝癸钠中间体-N-3,Des(6,2’,3”,6’’’’-Tetrasulfo)-Des(2,2’’’,2””’-tris(sulfoamino)-3,3’,3””,4””,3””’,4””’hexa(O-Benzyl)-2”’,2””’-bisazido Fondaparinux 2-Benzyloxycarboxamide)

CAS号:
114903-05-8
中文名称:
磺达肝癸钠中间体-N-3
英文名称:
Des(6,2’,3”,6’’’’-Tetrasulfo)-Des(2,2’’’,2””’-tris(sulfoamino)-3,3’,3””,4””,3””’,4””’hexa(O-Benzyl)-2”’,2””’-bisazido Fondaparinux 2-Benzyloxycarboxamide
分子式:
C81H91N7O27
分子量:
1594.61996388435

磺达肝癸钠中间体-N-3(114903-05-8)名称与标识符

名称

中文别名:
磺达肝癸钠中间体-N-3;磺达肝癸钠中间体;庚酸-3-甲丁酯;磺达肝癸钠中间体N-3;磺达肝癸钠 N-3;FSC磺达肝癸钠中间体;磺达肝癸钠中间体 N4;磺达肝癸钠中间体-N-3 1KG;
英文别名:
α-D-Glucopyranoside;Fondaparinux sodium;a-D-Glucopyranoside, Methyl O-2-azido-2-deoxy-3,4-bis-O-(phenylMethyl)-a-D-glucopyranosyl-(14) -O-2,3-bis-O-(phenylMethyl)-b-D-glucopyranuronosyl-(14)-O-2-azido- 2-deoxy-a-D-glucopyranosyl-(14)-O-3-O-;Fondaparinux sodium N-3;Methyl O-2-Azido-2-deoxy-3,4-bis-O-(phenylmethyl)-α-D-glucopyranosyl-(1→4)-O-2,3-bis-O-(phenylmethyl)-β-D-glucopyranuronosyl-(1→4)-O-2-azido-2-deoxy-α-D-glucopyranosyl-(1→4)-O-3-O-(phenylmethyl)-α-L-i;Methyl-O-(2-azido-3,4-di-O-benzyl-2-deoxy-a-D-glucopyranosyl)-(1-4)-O-(2,3-di-Obenzyl-β-D-glucopyranosyluronicacid)-(1-4)-O-(2-azido-2-deoxy-a-D-glucopyranosyl)-(1-4)-O-(3-O-benzyl-a-L-idopyranosyluronic acid)-(1-4)-3-O-benzyl-2-benzyloxycarbonylamino-2-deoxy-a-D-glucopyranoside;N-3 Intermediate, Fondaparinux;Methyl O-2-azido-2-deoxy-3,4-bis-O-(phenylmethyl)-alpha-D-glucopyranosyl-(1→4)-O-2,3-bis-O-(phenylmethyl)-beta-D-glucopyranuronosyl-(1→4)-O-2-azido-2-deoxy-alpha-D-glucopyranosyl-(1→4)-O-3-O-(phenylmethyl)-alpha-L-idopyranuronosyl-(1→4)-2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-alpha-D-glucopyranoside;N-3 Fondaparinux API;Fondaparinux interMediate N-3;Fondaparinux Sodium intermediate;Pentasaccharide N-3 Intermediate;Fondaparinux Sodium intermediate N3;Fondaparinux Sodium N3 Intermediate;4)-O-2-azido-2-deoxy-alpha-D-glucopyranosyl-(1→4)-O-3-O-(phenylmethyl)-alpha-L-idopyranuronosyl-(1→4)-O-2,3-bis-O-(phenylmethyl)-beta-D-glucopyranuronosyl-(1→;alpha-D-Glucopyranoside, methyl O-2-azido-2-deoxy-3,4-bis-O-(phenylmethyl)-alpha-D-glucopyranosyl-(1-->4)-O-2,3-bis-O-(phenylmethyl)-beta-D-glucopyranuronosyl-(1-->4)-O-2-azido-2-deoxy-alpha-D-glucopyranosyl-(1-->4)-O-3-O-(phenylmethyl)-alpha-L-idopyranuronosyl-(1-->4)-2-deoxy-2-[[(phenylmethoxy)carbonyl]amino]-3-O-(phenylmethyl)-;Methyl O-2-Azido-2-deoxy-3,4-bis-O-(phenylmethyl)-alpha-D-glucopyranosyl-(1-->4)-O-2,3-bis-O-(phenylmethyl;114903-05-8;AC-27761;

标识符

InChIKey:
YJFUPTPXBAYHGB-JFHRUGPCSA-N
Inchi:
1S/C81H91N7O27/c1-99-76-58(84-81(98)106-46-53-35-21-8-22-36-53)65(101-41-48-25-11-3-12-26-48)64(56(39-91)107-76)111-79-61(93)67(103-43-50-29-15-5-16-30-50)69(71(114-79)74(94)95)112-77-57(85-87-82)60(92)62(54(37-89)108-77)110-80-73(105-45-52-33-19-7-20-34-52)68(104-44-51-31-17-6-18-32-51)70(72(115-80)75(96)97)113-78-59(86-88-83)66(102-42-49-27-13-4-14-28-49)63(55(38-90)109-78)100-40-47-23-9-2-10-24-47/h2-36,54-73,76-80,89-93H,37-46H2,1H3,(H,84,98)(H,94,95)(H,96,97)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,76+,77-,78-,79-,80-/m1/s1
SMILES:
O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OCC1C=CC=CC=1)OCC1C=CC=CC=1)N=[N+]=[N-])OCC1C=CC=CC=1)OCC1C=CC=CC=1)[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)N=[N+]=[N-])O[C@@H]1[C@H](C(=O)O)O[C@H]([C@@H]([C@H]1OCC1C=CC=CC=1)O)O[C@@H]1[C@@H](CO)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-N-3(114903-05-8)物化性质

计算特性

  • 精确分子量 : 1593.59629065g/mol
  • 氢键供体数量 : 8
  • 氢键受体数量 : 31
  • 可旋转化学键数量 : 38
  • 同位素质量 : 1593.59629065g/mol
  • 重原子数量 : 115
  • 复杂度 : 2980
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 25
  • 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) : 6.5
  • 拓扑分子极性表面积 : 391Ų