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

• ChemBase ID: 169864
• Molecular Formular: C84H168O35Si7
• Molecular Mass: 1934.81022
• Monoisotopic Mass: 1932.9751028
• 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]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]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]2O)O)O)O)O)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OC1[C@@H]2O[C@H]3O[C@@H](CO[Si](C(C)(C)C)(C)C)[C@H]([C@@H]([C@@H]3O)O)O[C@H]3O[C@@H](CO[Si](C(C)(C)C)(C)C)[C@H](C([C@@H]3O)O)O[C@H]3O[C@@H](CO[Si](C(C)(C)C)(C)C)[C@H]([C@H]([C@@H]3O)O)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]1O)O[C@H]2CO[Si](C(C)(C)C)(C)C)[C@@H](O)[C@@H]5O)CO[Si](C(C)(C)C)(C)C)[C@@H](O)[C@@H]4O)CO[Si](C(C)(C)C)(C)C)[C@H](O)[C@@H]3O)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C84H168O35Si7/c1-78(2,3)120(22,23)99-36-43-64-50(85)57(92)71(106-43)114-65-44(37-100-121(24,25)79(4,5)6)108-73(59(94)52(65)87)116-67-46(39-102-123(28,29)81(10,11)12)110-75(61(96)54(67)89)118-69-48(41-104-125(32,33)83(16,17)18)112-77(63(98)56(69)91)119-70-49(42-105-126(34,35)84(19,20)21)111-76(62(97)55(70)90)117-68-47(40-103-124(30,31)82(13,14)15)109-74(60(95)53(68)88)115-66-45(38-101-122(26,27)80(7,8)9)107-72(113-64)58(93)51(66)86/h43-77,85-98H,36-42H2,1-35H3/t43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54?,55?,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1
• InChIKey: SJYXDVWYNHANDJ-FIEKULTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40R,41R,42S,43R,45R,46R,47R,49R)-5,10,15,20,25,30,35-heptakis({[(tert-butyldimethylsilyl)oxy]methyl})-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• IUPAC Traditional name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40R,41R,42S,43R,45R,46R,47R,49R)-5,10,15,20,25,30,35-heptakis({[(tert-butyldimethylsilyl)oxy]methyl})-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• Synonyms: Heptakis-6-(dimethyl-tert-butylsilyl)-6-deoxy-β-cyclodextrin; Tetradecakis[α-methyl-4-(2-methylpropyl)benzeneacetate] 6A,6B,6C,6D,6E,6F,6G-Heptakis-O-[(1,1-dimethylethyl)dimethylsilyl]-β-cyclodextrin (14:1); Heptakis-(6-O-tert-butyldimethylsilyl)-β-cyclodextrin

Database IDs

• PubChem SID: 162263996
• PubChem CID: 71317200

CALCULATED PROPERTIES

• Acid pKa: 11.512282
• H Acceptors: 35
• H Donor: 14
• LogD (pH = 5.5): 5.2275996
• LogD (pH = 7.4): 5.2275667
• Log P: 5.2276
• Molar Refractivity: 435.8298 cm^3
• Polarizability: 193.99092 Å^3
• Polar Surface Area: 477.05 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White solid
• Melting Point: 277-282°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H281110

A β-Cyclodextrin derivative.

REFERENCES

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