(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5-(butoxymethyl)-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

• ChemBase编号: 153642
• 分子式: C40H68O30
• 平均质量: 1028.94992
• 单一同位素质量: 1028.37954078
• SMILES: CCCCOC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)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)O)O
• Canonical SMILES: CCCCOC[C@H]1O[C@@H]2O[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]([C@H]3O)O)CO
• InChI: InChI=1S/C40H68O30/c1-2-3-4-58-10-16-34-22(51)28(57)40(64-16)69-33-15(9-45)62-38(26(55)20(33)49)67-31-13(7-43)60-36(24(53)18(31)47)65-29-11(5-41)59-35(23(52)17(29)46)66-30-12(6-42)61-37(25(54)19(30)48)68-32-14(8-44)63-39(70-34)27(56)21(32)50/h11-57H,2-10H2,1H3/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1
• InChIKey: YRSQLIFNRAHGAX-UFGCEFMBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5-(butoxymethyl)-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
• IUPAC传统名: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5-(butoxymethyl)-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
• 别名: Cyclodextrin, α-butyl; Butyl-α-cyclodextrin

登记号

• MDL号: MFCD03452839
• PubChem SID: 162247781
• PubChem CID: 71311709

理论计算性质

• Acid pKa: 11.559622
• 质子受体: 30
• 质子供体: 17
• LogD (pH = 5.5): -8.657989
• LogD (pH = 7.4): -8.658018
• Log P: -8.657989
• 摩尔折射率: 213.1046 cm^3
• 极化性: 90.14833 Å^3
• 极化表面积: 463.9 Å^2
• 可自由旋转的化学键: 10
• 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