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Heptakis(6-bromo-6-deoxy)-beta-cyclodextrin

CAT: 0572-TRC-H280900-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-H280900-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
53784-83-1
Synonyms
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, β-cyclodextrin deriv., 6A,6B,6C,6D,6E,6F,6G-Heptabromo-6A,6B,6C,6D,6E,6F,6G-heptadeoxy-β-cyclodextrin, 6-Bromo-6-deoxy-β-cyclodextrin, Heptakis(6-bromo-6-deoxy)-β-cyclodextrin, Heptakis(6-deoxy-6-bromo)-β-cyclodextrin
Hazard Statement
No Data Available
Smiles
BrC[C@@H](O[C@@](O[C@]1([H])[C@@H](CBr)O[C@@](O[C@]2([H])[C@H](O[C@@](O3)([H])[C@H](O)[C@H]2O)CBr)([H])[C@H](O)[C@H]1O)([H])[C@H](O)[C@H]4O)[C@@]4([H])O[C@@]5([H])O[C@H](CBr)[C@](O[C@]6([H])[C@H](O)[C@@H](O)[C@@](O[C@@]7([H])O[C@H](CBr)[C@](O[C@@]8([H])O[C@H](CBr)[C@]3([H])[C@H](O)[C@H]8O)([H])[C@H](O)[C@H]7O)([H])[C@@H](CBr)O6)([H])[C@H](O)[C@H]5O
Molecular Formula
C42H63Br7O28
Molecular Weight
1575.27
InChI
InChI=1S/C42H63Br7O28/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/h8-42,50-63H,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
Shipping Conditions
Room Temperature

Chemical Information

Heptakis-6-bromo-6-deoxy-beta-cyclodextrin
CAS Number53784-83-1
PubChem CID11137055
IUPAC Name(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(bromomethyl)-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
Molecular FormulaC42H63Br7O28
Molecular Weight1575.3
XLogP-4.9
Topological Polar Surface Area412
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count28
Rotatable Bond Count7
Heavy Atom Count77
Formal Charge0
Complexity1510
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](O2)[C@@H]([C@H]8O)O)CBr)CBr)CBr)CBr)CBr)CBr)O)O)Br
InChI
InChI=1S/C42H63Br7O28/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/h8-42,50-63H,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
XNNRROJOWZLYCK-FOUAGVGXSA-N
Chemical Structure
2D Structure
2D structure of Heptakis-6-bromo-6-deoxy-beta-cyclodextrin
CAS: 53784-83-1
CID: 11137055
Formula: C42H63Br7O28
MW: 1575.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1575.3
XLogP3-4.9
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count28
Rotatable Bond Count7
Exact Mass1573.77280
Monoisotopic Mass1567.77895
Topological Polar Surface Area412 Ų
Heavy Atom Count77
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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