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17465-86-0 molecular structure
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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[36.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}.2^{33,36}]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

ChemBase ID: 105408
Molecular Formular: C48H80O40
Molecular Mass: 1297.1248
Monoisotopic Mass: 1296.42258736
SMILES and InChIs

SMILES:
OCC1OC2OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC3C(O)C(O)C(OC3CO)OC1C(O)C2O
Canonical SMILES:
OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC6C(OC(OC1C(C2O)O)C(O)C6O)CO)C(O)C5O)CO)C(O)C4O)CO)C(C3O)O)CO
InChI:
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
InChIKey:
GDSRMADSINPKSL-UHFFFAOYSA-N

Cite this record

CBID:105408 http://www.chembase.cn/molecule-105408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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[36.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}.2^{33,36}]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
IUPAC Traditional name
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[36.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}.2^{33,36}]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
Synonyms
Schardinger β-Dextrin
γ-CYCLODEXTRIN
CAS Number
17465-86-0
EC Number
241-482-4
PubChem SID
162093870
PubChem CID
86575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02190054 external link Add to cart Please log in.
Data Source Data ID
PubChem 86575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.469594  H Acceptors 40 
H Donor 24  LogD (pH = 5.5) -14.166686 
LogD (pH = 7.4) -14.166722  Log P -14.166685 
Molar Refractivity 259.3064 cm3 Polarizability 110.51563 Å3
Polar Surface Area 633.2 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
257-265°C (decomposes) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02190054 external link
Crystalline
Reported to be useful as a fluorescent enhancer for chemical and clinical assays.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hinze, W., Applications of cyclodextrins in chromatographic separations and purification methods: Separation and Purification Methods , 10(2) : 159-237 (1981).
  • • Fred, B.; Sherma, J., Chromatographic Science Series, Vol. 17: Thin Layer Chromatography: Techniques and Applications , 256, Marcel Decker, Inc.; New York, NY (1982).
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PATENTS

PATENTS

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INTERNET

INTERNET

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