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Acetyl-β-cyclodextrin

CAT: 0926-OA46500-01Size: 2 gDry Ice: NoHazardous: No
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CAT#:0926-OA46500-01Size:2 g
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CAS Number
1292280-77-3
Smiles
C (OC (C) =O) [C@@H]1[C@]2 (O[C@]3 (O[C@H] (COC (C) =O) [C@] ([C@H] (O) C3O) (O[C@]4 (O[C@H] (COC (C) =O) [C@] (C (O) [C@H]4O) (O[C@]5 (O[C@H] (COC (C) =O) [C@] ([C@H] (O) [C@H]5O) (O[C@]6 (O[C@H] (CO) [C@@] (O[C@]7 (O[C@H] (COC (C) =O) [C@@] (O[C@]8 (O[C@H] (COC (C) =O) [C@@] (O[C@] (O1) ([C@H] (O) [C@H]2O) [H]) ([C@H] (O) [C@H]8O) [H]) [H]) (C (O) [C@H]7O) [H]) [H]) ([C@H] (O) [C@H]6O) [H]) [H]) [H]) [H]) [H]) [H]) [H]) [H]) [H]
Molecular Formula
C42H (70-n) O35· (C2H3O) n
Molecular Weight
1,387.21 g/mol
Controlled
No

Chemical Information

[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,37R,38R,40R,41R,42R,43R,45R,46R,47R,48R,49R)-15,20,25,30,35-pentakis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10-(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]nonatetracontan-5-yl]methyl acetate
CAS Number1292280-77-3
PubChem CID172642587
IUPAC Name[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,37R,38R,40R,41R,42R,43R,45R,46R,47R,48R,49R)-15,20,25,30,35-pentakis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10-(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]nonatetracontan-5-yl]methyl acetate
Molecular FormulaC54H82O41
Molecular Weight1387.2
XLogP-11.6
Topological Polar Surface Area590
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count41
Rotatable Bond Count19
Heavy Atom Count95
Formal Charge0
Complexity2550
SMILES
CC(=O)OC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H](C3O)O)O[C@@H]4[C@H](O[C@@H](C([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H](C7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)O)O
InChI
InChI=1S/C54H82O41/c1-14(56)76-8-21-42-29(64)36(71)50(84-21)92-44-23(10-78-16(3)58)86-52(38(73)31(44)66)94-46-25(12-80-18(5)60)88-54(40(75)33(46)68)95-47-26(13-81-19(6)61)87-53(39(74)32(47)67)93-45-24(11-79-17(4)59)85-51(37(72)30(45)65)91-43-22(9-77-15(2)57)83-49(35(70)28(43)63)89-41-20(7-55)82-48(90-42)34(69)27(41)62/h20-55,62-75H,7-13H2,1-6H3/t20-,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-,49-,50-,51-,52-,53+,54-/m1/s1
InChIKey
IXHKREVIPAHHRE-NNCOQYMCSA-N
Chemical Structure
2D Structure
2D structure of [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,37R,38R,40R,41R,42R,43R,45R,46R,47R,48R,49R)-15,20,25,30,35-pentakis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10-(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]nonatetracontan-5-yl]methyl acetate
CAS: 1292280-77-3
CID: 172642587
Formula: C54H82O41
MW: 1387.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1387.2
XLogP3-11.6
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count41
Rotatable Bond Count19
Exact Mass1386.4331520
Monoisotopic Mass1386.4331520
Topological Polar Surface Area590 Ų
Heavy Atom Count95
Formal Charge0
Complexity2550
Isotope Atom Count0
Defined Atom Stereocenter Count32
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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