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117399-51-6 molecular structure
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[(2R,3S,4R,5R,6S)-4,6-bis(acetyloxy)-3-{[(2S,3R,4R,5S,6R)-4-(acetyloxy)-5-{[(2S,3R,4R,5S,6R)-4-(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-3-acetamidooxan-2-yl]oxy}-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate

ChemBase ID: 164047
Molecular Formular: C52H74N4O31
Molecular Mass: 1251.15216
Monoisotopic Mass: 1250.43370161
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(=O)C)O[C@H]([C@H]([C@H]2OC(=O)C)NC(=O)C)OC(=O)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C52H74N4O31/c1-19(57)53-37-46(77-29(11)67)42(34(16-72-24(6)62)81-49(37)80-32(14)70)85-51-39(55-21(3)59)48(79-31(13)69)44(36(83-51)18-74-26(8)64)87-52-40(56-22(4)60)47(78-30(12)68)43(35(84-52)17-73-25(7)63)86-50-38(54-20(2)58)45(76-28(10)66)41(75-27(9)65)33(82-50)15-71-23(5)61/h33-52H,15-18H2,1-14H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+/m1/s1
InChIKey:
OYGWXILTVZPHON-KEMNZMDTSA-N

Cite this record

CBID:164047 http://www.chembase.cn/molecule-164047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6S)-4,6-bis(acetyloxy)-3-{[(2S,3R,4R,5S,6R)-4-(acetyloxy)-5-{[(2S,3R,4R,5S,6R)-4-(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-3-acetamidooxan-2-yl]oxy}-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6S)-4,6-bis(acetyloxy)-3-{[(2S,3R,4R,5S,6R)-4-(acetyloxy)-5-{[(2S,3R,4R,5S,6R)-4-(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-3-acetamidooxan-2-yl]oxy}-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
Synonyms
O-(2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-D-glucopyranosyl)-(1-4)-O-(2-acetamido-3,6-di-O-acetyl-2-deoxy-β-D-glucopyranosyl)-(1-4)-O-(2-acetamido-3,6-di-O-acetyl-2-deoxy-β-D-glucopyranosyl)-(1-4)-2-acetamido-1,3,6-tri-O-acetyl-2-deoxy-β-D-glucopyranose
Chitotetraose Tetradecaacetate
CAS Number
117399-51-6
PubChem SID
162258182
PubChem CID
14055046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C315005 external link Add to cart
PubChem 14055046 external link
Data Source Data ID Price
TRC
C315005 external link Add to cart Please log in.
Data Source Data ID
PubChem 14055046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.453639  H Acceptors 21 
H Donor LogD (pH = 5.5) -4.9859343 
LogD (pH = 7.4) -4.9859667  Log P -4.985933 
Molar Refractivity 269.0835 cm3 Polarizability 112.14322 Å3
Polar Surface Area 444.01 Å2 Rotatable Bonds 34 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
>203°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C315005 external link
Chitooligosaccharides derivative.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Osawa, T., et al.: Biochem. Biophys. Acta., 130, 56 (1966)
  • • Ballardie, F.W., et al.: Bioorg. Chem., 6, 483 (1966)
  • • Yang, Y., et al.: J. Biochem., 88, 829 (1980)
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PATENTS

PATENTS

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INTERNET

INTERNET

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