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169151-24-0 molecular structure
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N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

ChemBase ID: 173209
Molecular Formular: C15H27NO10
Molecular Mass: 381.37558
Monoisotopic Mass: 381.16349607
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)OC)NC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)O)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@@H](OC)[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
InChI:
InChI=1S/C15H27NO10/c1-5-9(19)11(21)12(22)15(24-5)26-13-8(16-6(2)18)14(23-3)25-7(4-17)10(13)20/h5,7-15,17,19-22H,4H2,1-3H3,(H,16,18)/t5-,7+,8+,9+,10+,11+,12-,13+,14+,15-/m0/s1
InChIKey:
CPKSWFNSVBVTDI-YTHVZAKJSA-N

Cite this record

CBID:173209 http://www.chembase.cn/molecule-173209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
Synonyms
Methyl 2-(Acetylamino)-2-deoxy-3-O-(6-deoxy-α-L-galactopyranosyl)-β-D-glucopyranoside
Fuc1-α-3GlcNAc1-b-OMe
Methyl 2-Acetamido-2-deoxy-3-O-(α-L-fucopyranosyl)-β-D-glucopyranoside
CAS Number
169151-24-0
PubChem SID
164229119
PubChem CID
5288726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M275150 external link Add to cart
PubChem 5288726 external link
Data Source Data ID Price
TRC
M275150 external link Add to cart Please log in.
Data Source Data ID
PubChem 5288726 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.931409  H Acceptors 10 
H Donor LogD (pH = 5.5) -3.301374 
LogD (pH = 7.4) -3.3013856  Log P -3.3013735 
Molar Refractivity 82.6455 cm3 Polarizability 34.371166 Å3
Polar Surface Area 167.17 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
279-281°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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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