tert-butyl({[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37R,39R,41R,43R,44R,45R,46R,47R,48S,49R)-10,15,20,25,30,35-hexakis({[(tert-butyldimethylsilyl)oxy]methyl})-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-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-5-yl]methoxy})dimethylsilane

• ChemBase ID: 169863
• Molecular Formular: C98H196O35Si7
• Molecular Mass: 2131.18234
• Monoisotopic Mass: 2129.1942037
• SMILES: [C@H]12O[C@H]3[C@@H]([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]3C([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]3C([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]3C([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3CO[Si](C)(C)C(C)(C)C)O[C@H]([C@@H](O1)CO[Si](C)(C)C(C)(C)C)[C@H]([C@@H]2OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC
• Canonical SMILES: COC1[C@@H]2O[C@H]3O[C@@H](CO[Si](C(C)(C)C)(C)C)[C@H](C([C@@H]3OC)OC)O[C@H]3O[C@@H](CO[Si](C(C)(C)C)(C)C)[C@H]([C@H]([C@@H]3OC)OC)O[C@H]3O[C@@H](CO[Si](C(C)(C)C)(C)C)[C@H]([C@@H]([C@@H]3OC)OC)O[C@H]3O[C@H]([C@@H](O[C@H]4O[C@H]([C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]([C@H]1OC)O[C@H]2CO[Si](C(C)(C)C)(C)C)C(OC)[C@@H]5OC)CO[Si](C(C)(C)C)(C)C)[C@@H](OC)[C@@H]4OC)CO[Si](C(C)(C)C)(C)C)[C@@H](OC)[C@@H]3OC)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C98H196O35Si7/c1-92(2,3)134(36,37)113-50-57-64-71(99-22)78(106-29)85(120-57)128-65-58(51-114-135(38,39)93(4,5)6)122-87(80(108-31)72(65)100-23)130-67-60(53-116-137(42,43)95(10,11)12)124-89(82(110-33)74(67)102-25)132-69-62(55-118-139(46,47)97(16,17)18)126-91(84(112-35)76(69)104-27)133-70-63(56-119-140(48,49)98(19,20)21)125-90(83(111-34)77(70)105-28)131-68-61(54-117-138(44,45)96(13,14)15)123-88(81(109-32)75(68)103-26)129-66-59(52-115-136(40,41)94(7,8)9)121-86(127-64)79(107-30)73(66)101-24/h57-91H,50-56H2,1-49H3/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73?,74+,75?,76-,77?,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m1/s1
• InChIKey: YJLSGORJJHKFEN-ZLXNXGSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl({[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37R,39R,41R,43R,44R,45R,46R,47R,48S,49R)-10,15,20,25,30,35-hexakis({[(tert-butyldimethylsilyl)oxy]methyl})-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-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-5-yl]methoxy})dimethylsilane
• IUPAC Traditional name: tert-butyl({[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37R,39R,41R,43R,44R,45R,46R,47R,48S,49R)-10,15,20,25,30,35-hexakis({[(tert-butyldimethylsilyl)oxy]methyl})-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-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-5-yl]methoxy})dimethylsilane
• Synonyms: 6A,6B,6C,6D,6E,6F,6G-Heptakis-O-[(1,1-dimethylethyl)dimethylsilyl]-2A,2B,2C,2D,2E,2F,2G,3A,3B,3C,3D,3E,3F,3G-tetradeca-O-methyl-β-cyclodextrin; 2,3-Di-O-methyl-6-O-tert-butyldimethylsilyl-β-cyclodextrin; Heptakis(2,3-di-O-methyl-6-O-tert-butyldimethylsilyl)cyclomaltoheptaose.; Heptakis(2,3-di-O-methyl-6-O-tert-butyldimethylsilyl)-β-cyclodextrin

Database IDs

• CAS Number: 123155-04-4
• PubChem SID: 162263995
• PubChem CID: 71317199

CALCULATED PROPERTIES

• H Acceptors: 35
• H Donor: 0
• LogD (pH = 5.5): 13.3238
• LogD (pH = 7.4): 13.3238
• Log P: 13.3238
• Molar Refractivity: 502.3466 cm^3
• Polarizability: 220.5645 Å^3
• Polar Surface Area: 323.05 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H281105

A β-Cyclodextrin derivative.

REFERENCES

• Yan, D., et al.: Science, 303, 65 (2004)
• Gou, P.-F., et al.: Biomacromolecules, 11, 934 (2004)