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γ-Cyclodextrin hydrate

CAT: 0926-FC39353-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-FC39353-01Size:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
91464-90-3
MDL Number
MFCD00149574
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) CO) CO) CO) CO) CO) CO) CO) O) O) O.O
Molecular Formula
C48H80O40• (H2O) x
Molecular Weight
1,297.12 g/mol
Controlled
No

Chemical Information

gamma-Cyclodextrin hydrate
CAS Number91464-90-3
PubChem CID71311509
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,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(hydroxymethyl)-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;hydrate
Molecular FormulaC48H82O41
Molecular Weight1315.1
Topological Polar Surface Area634
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count41
Rotatable Bond Count8
Heavy Atom Count89
Formal Charge0
Complexity1720
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)CO)CO)CO)CO)CO)CO)CO)O)O)O.O
InChI
InChI=1S/C48H80O40.H2O/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;/h9-72H,1-8H2;1H2/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
SPKUKQHKKVTYOE-SMTXKKGASA-N
Chemical Structure
2D Structure
2D structure of gamma-Cyclodextrin hydrate
CAS: 91464-90-3
CID: 71311509
Formula: C48H82O41
MW: 1315.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1315.1
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count41
Rotatable Bond Count8
Exact Mass1314.4331520
Monoisotopic Mass1314.4331520
Topological Polar Surface Area634 Ų
Heavy Atom Count89
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count40
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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