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53167-38-7 molecular structure
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N-[(2R,3R,4R,5S,6R)-2-(benzyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

ChemBase ID: 161357
Molecular Formular: C21H31NO11
Molecular Mass: 473.47094
Monoisotopic Mass: 473.18971082
SMILES and InChIs

SMILES:
O([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)O)NC(=O)C)Cc1ccccc1
Canonical SMILES:
OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C
InChI:
InChI=1S/C21H31NO11/c1-10(25)22-14-16(27)19(33-21-18(29)17(28)15(26)12(7-23)31-21)13(8-24)32-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)/t12-,13-,14-,15+,16-,17+,18-,19-,20-,21+/m1/s1
InChIKey:
SYUTXOZIXYNPMH-VSPFHFLJSA-N

Cite this record

CBID:161357 http://www.chembase.cn/molecule-161357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,3R,4R,5S,6R)-2-(benzyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2R,3R,4R,5S,6R)-2-(benzyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
Synonyms
Phenylmethyl 2-(Acetylamino)-2-deoxy-4-O-β-D-galactopyranosyl-β-D-glucopyranoside
Gal1-β-4GlcNAc-β-Bn
Benzyl 2-Acetamido-2-deoxy-4-O-(β-D-galactopyranosyl)-β-D-glucopyranoside
CAS Number
53167-38-7
PubChem SID
162255492
PubChem CID
11826839

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B212535 external link Add to cart
PubChem 11826839 external link
Data Source Data ID Price
TRC
B212535 external link Add to cart Please log in.
Data Source Data ID
PubChem 11826839 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.954862  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.6238108 
LogD (pH = 7.4) -2.623822  Log P -2.6238105 
Molar Refractivity 108.8018 cm3 Polarizability 44.48356 Å3
Polar Surface Area 187.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
241-244°C expand Show data source
Storage Condition
-20°C Freezer 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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  • • Ohmae, M., et al.: ChemBioChem., 8, 1710 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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