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34051-37-1 molecular structure
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N-[(3R,4R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-oxooxan-3-yl]acetamide

ChemBase ID: 158942
Molecular Formular: C29H31NO6
Molecular Mass: 489.55954
Monoisotopic Mass: 489.21513772
SMILES and InChIs

SMILES:
C1(=O)O[C@H]([C@H]([C@@H]([C@@H]1NC(=O)C)OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
Canonical SMILES:
CC(=O)N[C@@H]1C(=O)O[C@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
InChI:
InChI=1S/C29H31NO6/c1-21(31)30-26-28(35-19-24-15-9-4-10-16-24)27(34-18-23-13-7-3-8-14-23)25(36-29(26)32)20-33-17-22-11-5-2-6-12-22/h2-16,25-28H,17-20H2,1H3,(H,30,31)/t25-,26-,27-,28-/m1/s1
InChIKey:
AYYVTZOWKSEYAH-BIYDSLDMSA-N

Cite this record

CBID:158942 http://www.chembase.cn/molecule-158942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-oxooxan-3-yl]acetamide
IUPAC Traditional name
N-[(3R,4R,5S,6R)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-oxooxan-3-yl]acetamide
Synonyms
2-(Acetylamino)-2-deoxy-3,4,6-tris-O-(phenylmethyl)-D-gluconic Acid δ-Lactone
2-Acetamido-3,4,6-tri-O-benzyl-2-deoxy-D-glucono-1,5-lactone
CAS Number
34051-37-1
PubChem SID
162253077
PubChem CID
11812952

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A161200 external link Add to cart
PubChem 11812952 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 11812952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.017319  H Acceptors
H Donor LogD (pH = 5.5) 4.0694904 
LogD (pH = 7.4) 4.0694814  Log P 4.0694904 
Molar Refractivity 133.9715 cm3 Polarizability 53.08459 Å3
Polar Surface Area 83.09 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Apperance
Off-White Solid 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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  • • Vocadlo, D., et al.: Biochem., 44, 12809 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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