(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)-5,10,15,20,25,30-hexakis({[(tert-butyldimethylsilyl)oxy]methyl})-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 ID: 155754
• Molecular Formular: C72H144O30Si6
• Molecular Mass: 1658.40876
• Monoisotopic Mass: 1656.8358024
• SMILES: CC(C)(C)[Si](C)(C)OC[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[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)O)O
• Canonical SMILES: O[C@H]1[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@@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]([C@H]3O)O)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C72H144O30Si6/c1-67(2,3)103(19,20)85-31-37-55-43(73)49(79)61(91-37)98-56-38(32-86-104(21,22)68(4,5)6)93-63(51(81)45(56)75)100-58-40(34-88-106(25,26)70(10,11)12)95-65(53(83)47(58)77)102-60-42(36-90-108(29,30)72(16,17)18)96-66(54(84)48(60)78)101-59-41(35-89-107(27,28)71(13,14)15)94-64(52(82)46(59)76)99-57-39(33-87-105(23,24)69(7,8)9)92-62(97-55)50(80)44(57)74/h37-66,73-84H,31-36H2,1-30H3/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1
• InChIKey: MKXWIWHMXDHHNW-SRFZEYBRSA-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,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis({[(tert-butyldimethylsilyl)oxy]methyl})-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 Traditional name: (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)-5,10,15,20,25,30-hexakis({[(tert-butyldimethylsilyl)oxy]methyl})-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
• Synonyms: Hexakis (6-O-tertbutyl-dimethylsilyl)-α-cyclodextrin

Database IDs

• MDL Number: MFCD03452843
• PubChem SID: 162249892
• PubChem CID: 14376837

CALCULATED PROPERTIES

• Rotatable Bonds: 24
• Lipinski's Rule of Five: false
• Acid pKa: 11.559627
• H Acceptors: 30
• H Donor: 12
• LogD (pH = 5.5): 4.4807997
• LogD (pH = 7.4): 4.48077
• Log P: 4.4808
• Molar Refractivity: 373.5684 cm^3
• Polarizability: 166.27792 Å^3
• Polar Surface Area: 408.9 Å^2

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: >90%
• Empirical Formula (Hill Notation): C72H144O30Si6