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| CAS No.: | 92517-02-7 |
|---|---|
| Name: | 6-O-alpha-D-Glucosyl-beta-cyclodextrin |
| Molecular Structure: | |
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| Formula: | C48H80O40 |
| Molecular Weight: | 1297.14 |
| Synonyms: | mono-6-O-alpha-D-Glucosyl beta-cyclodextrin;beta-Cyclodextrin, O-alpha-D-glucopyranosyl-(1-6A)-; |
| Density: | 1.887 g/cm3 |
| PSA: | 633.20000 |
| LogP: | -17.40640 |
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Specification
The 6-O-alpha-D-Glucosyl-beta-cyclodextrin, with the CAS registry number 92517-02-7, is also known as beta-Cyclodextrin, O-alpha-D-glucopyranosyl-(1-6A)-. It belongs to the product categories of Biochemistry; Cyclodextrins; Functional Materials; Macrocycles for Host-Guest Chemistry; Oligosaccharides; Sugars; Carbohydrates G Synthetic Reagents; Carbohydrates; Carbohydrates A to; Chelation/Complexation Compounds; Cyclodextrins Biochemicals and Reagents; Oligosaccharide. This chemical's molecular formula is C48H80O40 and molecular weight is 1297.12. What's more, its systematic name is(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-Hexakis(hydroxymethyl)-35-({[(3R,4S,5S,6R)-3,4 ,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]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]nonatetraconta ne-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol. Its storage temperature is 2 - 8°C.
Physical properties of 6-O-alpha-D-Glucosyl-beta-cyclodextrin are: (1)ACD/LogP: -16.182; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -16.18; (4)ACD/LogD (pH 7.4): -16.18; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 40; (10)#H bond donors: 24; (11)#Freely Rotating Bonds: 34; (12)Polar Surface Area: 633.2 Å2; (13)Index of Refraction: 1.714; (14)Molar Refractivity: 269.764 cm3; (15)Molar Volume: 687.289 cm3; (16)Polarizability: 106.943×10-24cm3; (17)Surface Tension: 134.40 dyne/cm; (18)Density: 1.887 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]9[C@@H](O)[C@H](O)[C@H](OC9OC[C@H]6O[C@@H]5O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@@H]8[C@H](O[C@H](O[C@@H]7[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]5O)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]8O)CO)CO
(2)Std. InChI: InChI=1S/C48H80O40/c49-1-9-17(56)18(57)26(65)41(74-9)73-8-16-40-25(64)33(72)48(81-16)87-39-15(7-55)79-46(31(70)23(39)62)85-37-13(5-53)77-44(29(68)21(37)60)83-35-11(3-51)75-42(27(66)19(35)58)82-34-10(2-50)76-43(28(67)20(34)59)84-36-12(4-52)78-45(30(69)22(36)61)86-38-14(6-54)80-47(88-40)32(71)24(38)63/h9-72H,1-8H2/t9-,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-,43-,44-,45-,46-,47-,48-/m1/s1
(3)Std. InChIKey: XXFANTYPKDIONG-ZSQATXAGSA-N