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50692-66-5 molecular structure
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N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

ChemBase ID: 161356
Molecular Formular: C21H31NO11
Molecular Mass: 473.47094
Monoisotopic Mass: 473.18971082
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](O[C@@H]([C@H]1NC(=O)C)OCc1ccccc1)CO)O)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
InChI:
InChI=1S/C21H31NO11/c1-10(25)22-14-19(33-21-18(29)17(28)15(26)12(7-23)32-21)16(27)13(8-24)31-20(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:
MYDRTQFLXCNCAG-DWFGKLAWSA-N

Cite this record

CBID:161356 http://www.chembase.cn/molecule-161356.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-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
Synonyms
Phenylmethyl 2-(Acetylamino)-2-deoxy-3-O-β-D-galactopyranosyl-α-D-glucopyranoside
Gal1-β-3GlcNAc-α-OBn
Benzyl 2-Acetamido-2-deoxy-3-O-(β-D-galactopyranosyl)-α-D-glucopyranoside
CAS Number
50692-66-5
PubChem SID
162255491
PubChem CID
71313747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B212532 external link Add to cart
PubChem 71313747 external link
Data Source Data ID Price
TRC
B212532 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.937178  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.6238108 
LogD (pH = 7.4) -2.6238225  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
Off-White Solid expand Show data source
Melting Point
222-228°C 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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  • • Gambert, U., et al.: Bioorg. Med. Chem., 5, 1285 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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