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6-bromo-6-deoxy-gamma-cyclodextrin

CAT: 0926-OB44694-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-OB44694-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
53784-84-2
Synonyms
Octakis- (6-bromo-6-deoxy) -?-cyclodextrin
Smiles
O[C@H]1[C@H] (O[C@@H]2[C@H] (O) [C@@H] (O) [C@H] (O3) [C@@H] (CBr) O2) [C@@H] (CBr) O[C@H] (O[C@@H]4[C@@H] (CBr) O[C@H] (O[C@@H]5[C@@H] (CBr) O[C@H] (O[C@@H]6[C@@H] (CBr) O[C@H] (O[C@@H]7[C@@H] (CBr) O[C@H] (O[C@@H]8[C@@H] (CBr) O[C@H] (O[C@@H]9[C@@H] (CBr) O[C@H]3[C@H] (O) [C@H]9O) [C@H] (O) [C@H]8O) [C@H] (O) [C@H]7O) [C@H] (O) [C@H]6O) [C@H] (O) [C@H]5O) [C@H] (O) [C@H]4O) [C@@H]1O
Molecular Formula
C48H72Br8O32
Molecular Weight
1,800.3 g/mol
Controlled
No

Chemical Information

Octakis-6-bromo-6-deoxy-gamma-cyclodextrin

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CAS Number53784-84-2
PubChem CID10975384
IUPAC Name(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(bromomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
Molecular FormulaC48H72Br8O32
Molecular Weight1800.3
XLogP-5.6
Topological Polar Surface Area471
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count32
Rotatable Bond Count8
Heavy Atom Count88
Formal Charge0
Complexity1750
SMILES
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([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]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CBr)CBr)CBr)CBr)CBr)CBr)CBr)O)O)Br
InChI
InChI=1S/C48H72Br8O32/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-48,57-72H,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
InChIKey
ONWAJCGYJSVQSX-HSEONFRVSA-N
Chemical Structure
2D Structure
2D structure of Octakis-6-bromo-6-deoxy-gamma-cyclodextrin
CAS: 53784-84-2
CID: 10975384
Formula: C48H72Br8O32
MW: 1800.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1800.3
XLogP3-5.6
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count32
Rotatable Bond Count8
Exact Mass1799.73917
Monoisotopic Mass1791.74737
Topological Polar Surface Area471 Ų
Heavy Atom Count88
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count40
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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