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122147-95-9 molecular structure
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[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate

ChemBase ID: 174508
Molecular Formular: C36H44N2O18
Molecular Mass: 792.73716
Monoisotopic Mass: 792.25891258
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[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)OC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C36H44N2O18/c1-15-11-28(46)53-25-12-23(9-10-24(15)25)52-35-29(37-16(2)39)34(51-22(8)45)32(27(54-35)14-48-19(5)42)56-36-30(38-17(3)40)33(50-21(7)44)31(49-20(6)43)26(55-36)13-47-18(4)41/h9-12,26-27,29-36H,13-14H2,1-8H3,(H,37,39)(H,38,40)/t26-,27-,29-,30-,31-,32-,33-,34-,35-,36+/m1/s1
InChIKey:
OZQAXINUAWYDOY-KFWYJRSWSA-N

Cite this record

CBID:174508 http://www.chembase.cn/molecule-174508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
Synonyms
4-Mu-chitobiose Peracetate, [(4-Methylumbelliferyl)-3,6,O,O-diacetyl}-N-acetylglucosamine]-4,1-(3,4,6-O,O,O-triacetyl)-N-acetylglucosamine
7-(β-Cellobiosyloxy)-4-methyl-coumarin Heptaacetate
4-Methylumbelliferyl Di-N-Acetyl-β-D-chitobiose Peracetate
CAS Number
122147-95-9
PubChem SID
164230418
PubChem CID
71750688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M334425 external link Add to cart
PubChem 71750688 external link
Data Source Data ID Price
TRC
M334425 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.709672  H Acceptors 12 
H Donor LogD (pH = 5.5) -0.63015884 
LogD (pH = 7.4) -0.630177  Log P -0.6301582 
Molar Refractivity 180.3293 cm3 Polarizability 73.479805 Å3
Polar Surface Area 252.92 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Brown Foam expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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