(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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: 105407
• Molecular Formular: C42H70O35
• Molecular Mass: 1134.9842
• Monoisotopic Mass: 1134.36976394
• SMILES: C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O2)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)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]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO
• InChI: InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
• InChIKey: WHGYBXFWUBPSRW-FOUAGVGXSA-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,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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; (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2?,?.2?,??.2??,??.2??,??.2??,??.2??,??]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• IUPAC Traditional name: β-cyclodextrin
• Synonyms: Cavamax® W7 Pharma; Schardinger β-Dextrin; beta-Cyclodextrin; β-Cyclodextrin; Schardinger β-Dextrin; β-CYCLODEXTRIN; Caraway; Cycloheptaamylose; Cyclomaltoheptaose; 环七淀粉; 环糊精; 环麦芽七糖; β-环糊精

Database IDs

• CAS Number: 7585-39-9
• EC Number: 231-493-2
• MDL Number: MFCD00078139
• Beilstein Number: 78623
• PubChem SID: 24892728; 162092118; 24892722; 24901974
• PubChem CID: 444041
• FEMA ID: 4028

CALCULATED PROPERTIES

• Acid pKa: 11.5122795
• H Acceptors: 35
• H Donor: 21
• LogD (pH = 5.5): -12.39585
• LogD (pH = 7.4): -12.395883
• Log P: -12.395849
• Molar Refractivity: 226.8931 cm^3
• Polarizability: 96.70118 Å^3
• Polar Surface Area: 554.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 1 M NaOH: soluble50 mg/mL; 1 M NH4OH: soluble50 mg/mL; solution: soluble1%, clear (Ph Eur)
• Apperance: powder; white powder
• Melting Point: 290-300 °C (dec.)(lit.); 298-300°C
• Optical Rotation: [α]/D 160 to 164°; [α]20/D +162±3°, c = 1.5% in H2O
• pH: 5.0-8.0 (1% in solution, Ph Eur)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GU2293000
• German water hazard class: 2
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%; ≥98.0% (HPLC)
• Grade: Produced by Wacker, Food; Produced by Wacker, Life Science
• Suitability: corresponds for identity (Ph Eur); suitable for cell culture
• Ignition Residue: ≤0.10% (USP)
• Impurities: ≤0.2% reducing substances(USP); ≤0.25% α- and γ-cyclodextrin(each); ≤0.5% related substances; ≤5 ppm heavy metals(USP); ≤5 ppm residual solvents
• Loss on Drying: ≤14.0% loss on drying
• abs.: 1%/230-350 nm, solution ≤0.1; 1%/350-750 nm, solution ≤0.05
• Empirical Formula (Hill Notation): C42H70O35

DETAILS

MP Biomedicals - 02190053

Crystalline
Reported useful for the selective precipitation of enantiomeric, positional or structural isomers.

Sigma Aldrich - C4767

包装
25, 100 g in poly bottle

Sigma Aldrich - C4805

Application
Use to solubilize non-polar compounds such a fatty acids, lipids and cholesterol.

Sigma Aldrich - 779334

Application
For R&D use
Legal Information
Cavamax is a registered trademark of Wacker Chemie AG
Cavasol is a registered trademark of Wacker Chemie AG

Sigma Aldrich - W402826

Packaging
1 sample in glass bottle
100 g in poly bottle
25 g in glass bottle

REFERENCES

• Hinze, W., Applications of cyclodextrins in chromatographic separations and purification methods: Separation and Purification Methods , 10(2) : 159-237 (1981).
• Fred, B.; Sherma, J., Chromatographic Science Series, Vol. 17: Thin Layer Chromatography: Techniques and Applications , 256, Marcel Decker, Inc.; New York, NY (1982).