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82827-77-8 molecular structure
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[(2R,3S,4R,5R,6S)-4-(benzoyloxy)-6-(benzyloxy)-5-acetamido-3-hydroxyoxan-2-yl]methyl benzoate

ChemBase ID: 161372
Molecular Formular: C29H29NO8
Molecular Mass: 519.54246
Monoisotopic Mass: 519.18931689
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)c1ccccc1)OCc1ccccc1)NC(=O)C)OC(=O)c1ccccc1)O
Canonical SMILES:
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)O)COC(=O)c1ccccc1
InChI:
InChI=1S/C29H29NO8/c1-19(31)30-24-26(38-28(34)22-15-9-4-10-16-22)25(32)23(18-35-27(33)21-13-7-3-8-14-21)37-29(24)36-17-20-11-5-2-6-12-20/h2-16,23-26,29,32H,17-18H2,1H3,(H,30,31)/t23-,24-,25-,26-,29+/m1/s1
InChIKey:
MYVKGGKJMHXHHZ-FSJVOCHISA-N

Cite this record

CBID:161372 http://www.chembase.cn/molecule-161372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6S)-4-(benzoyloxy)-6-(benzyloxy)-5-acetamido-3-hydroxyoxan-2-yl]methyl benzoate
IUPAC Traditional name
[(2R,3S,4R,5R,6S)-4-(benzoyloxy)-6-(benzyloxy)-5-acetamido-3-hydroxyoxan-2-yl]methyl benzoate
Synonyms
Phenylmethyl 2-(Acetylamino)-2-deoxy-α-D-glucopyranoside 3,6-Dibenzoate
Benzyl 2-Acetamido-3,6-di-O-benzoyl-2-deoxy-α-D-glucopyranoside
CAS Number
82827-77-8
PubChem SID
162255507
PubChem CID
15756204

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B222600 external link Add to cart
PubChem 15756204 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 15756204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.095581  H Acceptors
H Donor LogD (pH = 5.5) 4.1376247 
LogD (pH = 7.4) 4.137617  Log P 4.1376247 
Molar Refractivity 136.0325 cm3 Polarizability 53.764206 Å3
Polar Surface Area 120.39 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159-160°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Gallo-Rodriguez, C. et al.: J. Org. Chem. 61, 1886-1889 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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