Please Wait
Applying Filters...
menu
    • menu
    LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

    Virtual Booth

    Contact Supplier

    Munit offers scalable GMP micronization and particle size engineering to enhance drug solubility, bioavailability, and performance.

    Virtual Booth

    Contact Supplier

    pharmacompass-1-m-2025-11-03

    Virtual Booth

    An Enquiry

    Mission CDMO team brings reliability, resourcefulness, & responsiveness in executing your development project.

    Virtual Booth

    Contact Supplier

    Jai Radhe Sales is your partner for all your sourcing needs.

    Virtual Booth

    Contact Supplier

    pharmacompass-2-m-2025-11-03

    Virtual Booth

    An Enquiry

    Menu

    CAS 53784-84-2

    BUILDING BLOCK

    PharmaCompass
    Xls

    Filters

    clear-filterReset all filters
    2D Structure
    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

    2D Structure

    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 Weight 1800.3 g/mol
    Molecular Formula C48H72Br8O32
    XLogP3-5.6
    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 Count16
    Undefined Atom Stereocenter Count24
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1