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Also known as: 173094-60-5, Octakis(6-deoxy-6-chloro)-gamma-cyclodextrin, Schembl15929781
Molecular Formula
C48H72Cl8O32
Molecular Weight
1444.7  g/mol
InChI Key
MTXQTQXMTUTSMG-UHFFFAOYSA-N

CAS 173094-60-5
1 2D Structure

CAS 173094-60-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5,10,15,20,25,30,35,40-octakis(chloromethyl)-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/C48H72Cl8O32/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
2.1.3 InChI Key
MTXQTQXMTUTSMG-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)CCl)CCl)CCl)CCl)CCl)CCl)CCl)O)O)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 173094-60-5

2. Octakis(6-deoxy-6-chloro)-gamma-cyclodextrin

3. Schembl15929781

2.3 Create Date
2014-07-31
3 Chemical and Physical Properties
Molecular Weight 1444.7 g/mol
Molecular Formula C48H72Cl8O32
XLogP3-7
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count32
Rotatable Bond Count8
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area471
Heavy Atom Count88
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count40
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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Suanfarma

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