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CAS 173094-60-5

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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

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 Formula	C₄₈H₇₂Cl₈O₃₂
Molecular Weight	1444.7 g/mol
XLogP3	-7
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	471
Heavy Atom Count	88
Formal Charge	0
Complexity	1750
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