(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,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptaethoxy-5,10,15,20,25,30,35-heptakis(ethoxymethyl)-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-36,38,40,42,44,46,48-heptol

• ChemBase ID: 156753
• Molecular Formular: C70H126O35
• Molecular Mass: 1527.72844
• Monoisotopic Mass: 1526.80796573
• SMILES: CCOC[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)OCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)OCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)OCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)OCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)OCC)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1O)OCC)COCC)COCC)COCC)COCC)COCC)COCC)OCC)O
• Canonical SMILES: CCOC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COCC)O[C@@H]([C@@H]([C@H]3O)OCC)O[C@@H]3[C@@H](COCC)O[C@@H]([C@@H]([C@H]3O)OCC)O[C@@H]3[C@@H](COCC)O[C@@H]([C@@H]([C@H]3O)OCC)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]2OCC)O)[C@H](OCC)[C@H]5O)COCC)[C@H](OCC)[C@H]4O)COCC)[C@H](OCC)[C@H]3O)COCC
• InChI: InChI=1S/C70H126O35/c1-15-78-29-36-50-43(71)57(85-22-8)64(92-36)100-51-37(30-79-16-2)94-66(59(44(51)72)87-24-10)102-53-39(32-81-18-4)96-68(61(46(53)74)89-26-12)104-55-41(34-83-20-6)98-70(63(48(55)76)91-28-14)105-56-42(35-84-21-7)97-69(62(49(56)77)90-27-13)103-54-40(33-82-19-5)95-67(60(47(54)75)88-25-11)101-52-38(31-80-17-3)93-65(99-50)58(45(52)73)86-23-9/h36-77H,15-35H2,1-14H3/t36-,37-,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-,67-,68-,69-,70-/m1/s1
• InChIKey: PLHMLIDUVYHXHF-ZQSHRCRISA-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,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptaethoxy-5,10,15,20,25,30,35-heptakis(ethoxymethyl)-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-36,38,40,42,44,46,48-heptol
• 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,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptaethoxy-5,10,15,20,25,30,35-heptakis(ethoxymethyl)-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-36,38,40,42,44,46,48-heptol
• Synonyms: 2,6-Di-O-ethyl-β-cyclodextrin; Heptakis-(2,6-di-O-ethyl)-β-cyclodextrin; 2,6-二-O-乙基-β-环糊精; 七(2,6-二-O-乙基)-β-环糊精

Database IDs

• CAS Number: 111689-03-3
• MDL Number: MFCD03095442
• Beilstein Number: 8399169
• PubChem SID: 162250890; 24889229
• PubChem CID: 163860

CALCULATED PROPERTIES

• Acid pKa: 12.118058
• H Acceptors: 35
• H Donor: 7
• LogD (pH = 5.5): 1.6032327
• LogD (pH = 7.4): 1.6032246
• Log P: 1.6032329
• Molar Refractivity: 359.8903 cm^3
• Polarizability: 148.32881 Å^3
• Polar Surface Area: 400.05 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble; DMSO: soluble
• Melting Point: ~215 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for GC
• Extent of Labeling: ~14 substitution (ethyl groups)
• Empirical Formula (Hill Notation): C70H126O35

DETAILS

Sigma Aldrich - 89509

Other Notes
Preparation of a β-cyclodextrin-based fluorosensor for tetracyclines1