nonasodium (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-{[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(sulfonatooxy)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-bis(sulfonatooxy)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}-4,5-dimethoxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 127790
• 分子式: C38H55Na9O49S7
• 平均质量: 1727.17683
• 单一同位素质量: 1725.89361367
• SMILES: CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OC)O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)[O-])O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)[O-])O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: CO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)C(=O)[O-])O[C@@H]([C@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1OC)OC)OC)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H64O49S7.9Na/c1-64-15-12(9-72-88(43,44)45)76-35(27(68-5)18(15)65-2)80-21-19(66-3)28(69-6)37(82-25(21)32(39)40)79-17-14(11-74-90(49,50)51)77-38(31(87-94(61,62)63)24(17)85-92(55,56)57)81-22-20(67-4)29(70-7)36(83-26(22)33(41)42)78-16-13(10-73-89(46,47)48)75-34(71-8)30(86-93(58,59)60)23(16)84-91(52,53)54;;;;;;;;;/h12-31,34-38H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;;;;;;/q;9*+1/p-9/t12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,34+,35-,36-,37-,38-;;;;;;;;;/m1........./s1
• InChIKey: MVPQUSQUURLQKF-MCPDASDXSA-E

名称和登记号

名称

• IUPAC标准名: nonasodium (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-{[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(sulfonatooxy)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-bis(sulfonatooxy)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}-4,5-dimethoxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: nonasodium (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-{[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(sulfonatooxy)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-bis(sulfonatooxy)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}-4,5-dimethoxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxane-2-carboxylate
• 别名: Idraparinux

登记号

• CAS号: 149920-56-9
• PubChem SID: 162222108
• PubChem CID: 3083444
• Chemspider ID: 2340656
• 维基百科标题: Idraparinux

理论计算性质

• Acid pKa: -3.0646715
• 质子受体: 42
• 质子供体: 0
• LogD (pH = 5.5): -23.279995
• LogD (pH = 7.4): -23.986412
• Log P: -3.8454204
• 摩尔折射率: 287.0859 cm^3
• 极化性: 119.345726 Å^3
• 极化表面积: 702.18 Å^2
• 可自由旋转的化学键: 35
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: Subcutaneous
• 半衰期: 80-130 hours
• 法定药品分级: Investigational