(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-32,34,36,38,40,42-hexamethoxy-5,10,15,20,25,30-hexakis(methoxymethyl)-33,35,37,39,41-pentakis[(trifluoroacetyl)oxy]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-31-yl 2,2,2-trifluoroacetate

• ChemBase ID: 93203
• Molecular Formular: C60H78F18O36
• Molecular Mass: 1717.2109776
• Monoisotopic Mass: 1716.39853678
• 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]1[C@H](OC(=O)C(F)(F)F)[C@H]2OC)[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](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)C(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]([C@H]3OC(=O)C(F)(F)F)OC)COC
• InChI: InChI=1S/C60H78F18O36/c1-85-13-19-25-31(109-49(79)55(61,62)63)37(91-7)43(97-19)104-26-20(14-86-2)99-45(39(93-9)32(26)110-50(80)56(64,65)66)106-28-22(16-88-4)101-47(41(95-11)34(28)112-52(82)58(70,71)72)108-30-24(18-90-6)102-48(42(96-12)36(30)114-54(84)60(76,77)78)107-29-23(17-89-5)100-46(40(94-10)35(29)113-53(83)59(73,74)75)105-27-21(15-87-3)98-44(103-25)38(92-8)33(27)111-51(81)57(67,68)69/h19-48H,13-18H2,1-12H3/t19-,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-/m1/s1
• InChIKey: IFLBGGFZWPOQCS-LZJZZLLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-32,34,36,38,40,42-hexamethoxy-5,10,15,20,25,30-hexakis(methoxymethyl)-33,35,37,39,41-pentakis[(trifluoroacetyl)oxy]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-31-yl 2,2,2-trifluoroacetate
• IUPAC Traditional name: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-32,34,36,38,40,42-hexamethoxy-5,10,15,20,25,30-hexakis(methoxymethyl)-33,35,37,39,41-pentakis[(trifluoroacetyl)oxy]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontan-31-yl 2,2,2-trifluoroacetate
• Synonyms: 3-O-Trifluoroacetylpermethyl-alpha-cyclodextrine; Hexakis(2,6-di-O-methyl-3-O-trifluoroacetyl)-a-cyclodextrine

Database IDs

• MDL Number: MFCD00210124
• PubChem SID: 162079888
• PubChem CID: 71299600

CALCULATED PROPERTIES

• H Acceptors: 30
• H Donor: 0
• LogD (pH = 5.5): 6.5332284
• LogD (pH = 7.4): 6.5332284
• Log P: 6.5332284
• Molar Refractivity: 312.4644 cm^3
• Polarizability: 126.90477 Å^3
• Polar Surface Area: 379.32 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant