Dexy Pearl gamma-100
PubChem CID
86575
Structure
Molecular Formula
Synonyms
- Dexy Pearl gamma-100
- Cyclooctapentylose
- .gama.-Cyclodextrin
- Schardinger gamma-Dextrin
- Cyclooctakis-(1->4)-(a-D-glucopyranose)
Molecular Weight
1297.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-01
- Modify:2025-01-18
Description
gamma-Cyclodextrin is a stabiliser, emulsifier, carrier and formulation aid. Generally recognised as safe (GRAS) in the USA.
gamma-Cyclodextrin belongs to the family of Hexoses. These are monosaccharides in which the sugar unit is a hexose.
See also: gamma-Cyclodextrin (annotation moved to).
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too many undefined stereo centers
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
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
GDSRMADSINPKSL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C48H80O40
Computed by PubChem 2.2 (PubChem release 2021.10.14)
17465-86-0
- Dexy Pearl gamma-100
- Cyclooctapentylose
- .gama.-Cyclodextrin
- Schardinger gamma-Dextrin
- Cyclooctakis-(1->4)-(a-D-glucopyranose)
- SCHEMBL180792
- octakis(hydroxymethyl)[?]hexadecol
- 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
- LS-15485
- SY007957
- NS00006560
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1297.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-17.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
24
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
40
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1296.4225873 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1296.4225873 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
633 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
88
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1720
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
40
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Spectra ID
Instrument Type
JEOL
Frequency
400 MHz
Solvent
DMSO-d6
Shifts [ppm]:Intensity
3.38:406.00, 3.52:444.00, 5.75:859.00, 3.58:293.00, 3.60:514.00, 5.79:1000.00, 3.63:801.00, 3.55:353.00, 4.55:946.00, 4.89:664.00, 3.35:434.00, 4.56:401.00, 3.36:565.00, 3.32:442.00, 4.53:406.00, 5.77:897.00, 3.33:493.00, 5.78:971.00, 3.58:326.00, 4.90:677.00, 3.60:501.00
Spectra ID
Instrument Type
JEOL
Frequency
100.54 MHz
Solvent
DMSO-d6
Shifts [ppm]:Intensity
72.82:1000.00, 101.60:911.00, 72.08:959.00, 59.89:667.00, 72.51:954.00, 80.84:936.00
Accession ID
Authors
EPA CCTE and Agilent Technologies
Instrument Type
ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
40
Precursor m/z
1297.429864
Precursor Adduct
[M+H]+
Top 5 Peaks
325.112923 999
145.049535 211
163.0601 192
487.165747 124
85.028406 83
License
CC BY
Accession ID
Authors
EPA CCTE and Agilent Technologies
Instrument Type
ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
10
Precursor m/z
1297.429864
Precursor Adduct
[M+H]+
Top 5 Peaks
973.324217 999
811.274903 890
325.112923 778
487.165747 570
649.21857 476
License
CC BY
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
gamma-Cyclodextrin (annotation moved to)
PubMed Count
- Cytoplasm
- Extracellular
Carcinogen Classification
No indication of carcinogenicity to humans (not listed by IARC).
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=GDSRMADSINPKSL-UHFFFAOYSA-N
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citinggamma-Cyclodextrinhttp://www.hmdb.ca/metabolites/HMDB0029927HMDB0029927_nmr_one_2266https://hmdb.ca/metabolites/HMDB0029927#spectra
- MassBank Europe
- Toxin and Toxin Target Database (T3DB)LICENSET3DB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (T3DB) and the original publication.http://www.t3db.ca/downloadsgamma-Cyclodextrinhttp://www.t3db.ca/toxins/T3D4915
- WikidataCyclooctapentylosehttps://www.wikidata.org/wiki/Q126616060
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- PATENTSCOPE (WIPO)SID 403673269https://pubchem.ncbi.nlm.nih.gov/substance/403673269
CONTENTS