(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-38,40,42,44,46-pentakis[(trifluoroacetyl)oxy]-48-{[(trifluoromethoxy)carbonyl]oxy}-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontan-36-yl 2,2,2-trifluoroacetate

• ChemBase编号: 93175
• 分子式: C70H91F21O43
• 平均质量: 2019.4122072
• 单一同位素质量: 2018.45987419
• SMILES: COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC)O[C@H](O[C@@H]4[C@@H](COC)O[C@H](O[C@@H]5[C@@H](COC)O[C@H](O[C@@H]6[C@@H](COC)O[C@H](O[C@@H]7[C@@H](COC)O[C@H](O[C@@H]8[C@@H](COC)O[C@H](O[C@H]1[C@H](OC(=O)OC(F)(F)F)[C@H]2OC)[C@H](OC)[C@H]8OC(=O)C(F)(F)F)[C@H](OC)[C@H]7OC(=O)C(F)(F)F)[C@H](OC)[C@H]6OC(=O)C(F)(F)F)[C@H](OC)[C@H]5OC(=O)C(F)(F)F)[C@H](OC)[C@H]4OC(=O)C(F)(F)F)[C@H](OC)[C@H]3OC(=O)C(F)(F)F
• Canonical SMILES: COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC(=O)C(F)(F)F)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC(=O)C(F)(F)F)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC(=O)C(F)(F)F)OC)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]2OC)OC(=O)OC(F)(F)F)[C@H](OC)[C@H]5OC(=O)C(F)(F)F)COC)[C@H](OC)[C@H]4OC(=O)C(F)(F)F)COC)[C@H](OC)[C@H]3OC(=O)C(F)(F)F)COC
• InChI: InChI=1S/C70H91F21O43/c1-99-15-22-29-36(127-57(92)64(71,72)73)44(107-9)51(114-22)122-31-24(17-101-3)116-53(46(109-11)38(31)129-59(94)66(77,78)79)124-33-26(19-103-5)118-55(48(111-13)40(33)131-61(96)68(83,84)85)126-35-28(21-105-7)119-56(49(112-14)42(35)133-63(98)134-70(89,90)91)125-34-27(20-104-6)117-54(47(110-12)41(34)132-62(97)69(86,87)88)123-32-25(18-102-4)115-52(45(108-10)39(32)130-60(95)67(80,81)82)121-30-23(16-100-2)113-50(120-29)43(106-8)37(30)128-58(93)65(74,75)76/h22-56H,15-21H2,1-14H3/t22-,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-,52-,53-,54-,55-,56-/m1/s1
• InChIKey: CSORPHMSAXTFRW-YKIOMNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-38,40,42,44,46-pentakis[(trifluoroacetyl)oxy]-48-{[(trifluoromethoxy)carbonyl]oxy}-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontan-36-yl 2,2,2-trifluoroacetate
• IUPAC传统名: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-38,40,42,44,46-pentakis[(trifluoroacetyl)oxy]-48-{[(trifluoromethoxy)carbonyl]oxy}-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontan-36-yl 2,2,2-trifluoroacetate
• 别名: 3-O-Trifluoroacetylpermethyl-beta-cyclodextrine; Heptakis(2,6-di-O-methyl-3-O-trifluoroacetyl-b-cyclodextrine

登记号

• MDL号: MFCD00210127
• PubChem SID: 162079860
• PubChem CID: 71299599

理论计算性质

• 质子受体: 36
• 质子供体: 0
• LogD (pH = 5.5): 8.697845
• LogD (pH = 7.4): 8.697845
• Log P: 8.697845
• 摩尔折射率: 361.7623 cm^3
• 极化性: 148.86739 Å^3
• 极化表面积: 451.77 Å^2
• 可自由旋转的化学键: 43
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant