CAS 53784-84-2

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Also known as: 53784-84-2, (1s,3s,6s,8s,11s,13s,16s,18s,21s,23s,26s,28s,31s,33s,36s,38s)-5,10,15,20,25,30,35,40-octakis(bromomethyl)-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, Octakis-(6-bromo-6-deoxy)-gamma-cyclodextrin

Molecular Formula

C₄₈H₇₂Br₈O₃₂

Molecular Weight

1800.3 g/mol

InChI Key

ONWAJCGYJSVQSX-WTELGHNJSA-N

1 2D Structure

CAS 53784-84-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38S)-5,10,15,20,25,30,35,40-octakis(bromomethyl)-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/C48H72Br8O32/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/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

2.1.3 InChI Key

ONWAJCGYJSVQSX-WTELGHNJSA-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)CBr)CBr)CBr)CBr)CBr)CBr)CBr)O)O)Br

2.1.5 Isomeric SMILES

C(C1[C@@H]2C(C([C@H](O1)O[C@@H]3C(O[C@@H](C(C3O)O)O[C@@H]4C(O[C@@H](C(C4O)O)O[C@@H]5C(O[C@@H](C(C5O)O)O[C@@H]6C(O[C@@H](C(C6O)O)O[C@@H]7C(O[C@@H](C(C7O)O)O[C@@H]8C(O[C@@H](C(C8O)O)O[C@@H]9C(O[C@H](O2)C(C9O)O)CBr)CBr)CBr)CBr)CBr)CBr)CBr)O)O)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 53784-84-2

2. (1s,3s,6s,8s,11s,13s,16s,18s,21s,23s,26s,28s,31s,33s,36s,38s)-5,10,15,20,25,30,35,40-octakis(bromomethyl)-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

3. Octakis-(6-bromo-6-deoxy)-gamma-cyclodextrin

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₇₂Br₈O₃₂
Molecular Weight	1800.3 g/mol
XLogP3	-5.6
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	16
Undefined Atom Stereocenter Count	24
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1