(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36-(acetyloxy)-35-{[(tert-butyldimethylsilyl)oxy]methyl}-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl acetate

• ChemBase编号: 155726
• 分子式: C52H88O37Si
• 平均质量: 1333.31842
• 单一同位素质量: 1332.47737029
• SMILES: CC(=O)O[C@H]1[C@H]2[C@H](O[C@@H]([C@@H]1OC(=O)C)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1O)O)CO)CO)CO)CO)CO)CO)CO[Si](C)(C)C(C)(C)C
• Canonical SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO[Si](C(C)(C)C)(C)C)O[C@@H]([C@@H]([C@H]3OC(=O)C)OC(=O)C)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
• InChI: InChI=1S/C52H88O37Si/c1-15(59)74-43-42-23(14-73-90(6,7)52(3,4)5)82-51(44(43)75-16(2)60)88-41-22(13-58)80-49(34(71)29(41)66)86-39-20(11-56)78-47(32(69)27(39)64)84-37-18(9-54)76-45(30(67)25(37)62)83-36-17(8-53)77-46(31(68)24(36)61)85-38-19(10-55)79-48(33(70)26(38)63)87-40-21(12-57)81-50(89-42)35(72)28(40)65/h17-51,53-58,61-72H,8-14H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,51-/m1/s1
• InChIKey: NVNNUDVSLGUUHE-WDTBMEADSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36-(acetyloxy)-35-{[(tert-butyldimethylsilyl)oxy]methyl}-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1]nonatetracontan-37-yl acetate
• IUPAC传统名: (1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36-(acetyloxy)-35-{[(tert-butyldimethylsilyl)oxy]methyl}-38,39,40,41,42,43,44,45,46,47,48,49-dodecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1]nonatetracontan-37-yl acetate
• 别名: Silyl[(6-O-tert-butyldimethyl)-2,3,-di-O-acetyl)-β-cyclodextrin

登记号

• MDL号: MFCD03453009
• PubChem SID: 162249864
• PubChem CID: 71312215

理论计算性质

• Acid pKa: 11.559622
• 质子受体: 35
• 质子供体: 18
• LogD (pH = 5.5): -11.095201
• LogD (pH = 7.4): -11.09523
• Log P: -11.0952
• 摩尔折射率: 275.0442 cm^3
• 极化性: 118.21098 Å^3
• 极化表面积: 555.19 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C112H196O49Si7