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38854-46-5 molecular structure
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N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide; N-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]acetamide

ChemBase ID: 169890
Molecular Formular: C25H45N3O16
Molecular Mass: 643.6353
Monoisotopic Mass: 643.27998238
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H](CO[C@H]1CO)NC(=O)C)O)NC(=O)C)O)O.[C@@H]1([C@@H]([C@@H](C(O[C@H]1CO)O)NC(=O)C)O)OC
Canonical SMILES:
OC[C@@H]1OC(O)[C@H]([C@H]([C@@H]1OC)O)NC(=O)C.OC[C@@H]1OC[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O)O)NC(=O)C
InChI:
InChI=1S/C16H28N2O10.C9H17NO6/c1-6(21)17-8-5-26-10(4-20)15(12(8)23)28-16-11(18-7(2)22)14(25)13(24)9(3-19)27-16;1-4(12)10-6-7(13)8(15-2)5(3-11)16-9(6)14/h8-16,19-20,23-25H,3-5H2,1-2H3,(H,17,21)(H,18,22);5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t8-,9+,10+,11+,12+,13+,14+,15+,16-;5-,6-,7-,8-,9?/m01/s1
InChIKey:
NCXHGVZRWJLPFN-PFWVEFDXSA-N

Cite this record

CBID:169890 http://www.chembase.cn/molecule-169890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide; N-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]acetamide
IUPAC Traditional name
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide; N-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]acetamide
Synonyms
GlcNAc1-b-4-GlcNAc1-b-4-GlcNAc1-b-4GlcNAc1-b-4GlcNAc1-b-4GlcNAc
N-acetylchitohexaose
N,N',N'',N''',N'''',N'''''-Hexaacetylchitohexaose
CAS Number
38854-46-5
PubChem SID
162264022
PubChem CID
71317212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H290750 external link Add to cart
PubChem 71317212 external link
Data Source Data ID Price
TRC
H290750 external link Add to cart Please log in.
Data Source Data ID
PubChem 71317212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.143544  H Acceptors 10 
H Donor LogD (pH = 5.5) -4.9152217 
LogD (pH = 7.4) -4.9152284  Log P -4.915221 
Molar Refractivity 89.5094 cm3 Polarizability 36.75412 Å3
Polar Surface Area 187.04 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>213°C (dec.) expand Show data source
Storage Condition
Refrigerator 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 - H290750 external link
Studied for anti-tumor effects.

REFERENCES

REFERENCES

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  • • Suzuki, K., et al.: Carbohydrate Research, 151, 403 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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