1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C48H80O40/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

2.1.3 InChI Key

GDSRMADSINPKSL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O2)C(C9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. .gama.-cyclodextrin

2. Schardinger Gamma-dextrin

3. Mfcd00009595

4. Schembl180792

5. Octakis(hydroxymethyl)[?]hexadecol

6. Ls-15485

7. Sy007957

8. Cyclooctakis-(1->4)-(a-d-glucopyranose)

9. Ft-0626609

2.3 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₈₀O₄₀
Molecular Weight	1297.1 g/mol
XLogP3	-17.2
Hydrogen Bond Donor Count	24
Hydrogen Bond Acceptor Count	40
Rotatable Bond Count	8
Exact Mass	1296.4225873 g/mol
Monoisotopic Mass	1296.4225873 g/mol
Topological Polar Surface Area	633 Å²
Heavy Atom Count	88
Formal Charge	0
Complexity	1720
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	40
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Gamma-Cyclodextrin

Gamma-Cyclodextrin

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