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N-[(4aR,6S,7R,8R,8aR)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
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ChemBase ID:
91975
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Molecular Formular:
C22H25NO6
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Molecular Mass:
399.437
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Monoisotopic Mass:
399.16818753
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SMILES and InChIs
SMILES:
CC(=O)N[C@@H]1[C@@H](O)[C@H]2OC(OC[C@H]2O[C@@H]1OCc1ccccc1)c1ccccc1
Canonical SMILES:
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2[C@@H]([C@@H]1O)OC(OC2)c1ccccc1
InChI:
InChI=1S/C22H25NO6/c1-14(24)23-18-19(25)20-17(13-27-21(29-20)16-10-6-3-7-11-16)28-22(18)26-12-15-8-4-2-5-9-15/h2-11,17-22,25H,12-13H2,1H3,(H,23,24)/t17-,18-,19-,20+,21?,22+/m1/s1
InChIKey:
NXGXFAKJUWEFEC-JPMMBXSKSA-N
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Cite this record
CBID:91975 http://www.chembase.cn/molecule-91975.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4aR,6S,7R,8R,8aR)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
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IUPAC Traditional name
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N-[(4aR,6S,7R,8R,8aR)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
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Synonyms
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Benzyl-2-acetamido-2-deoxy-4,6-di-O-benzylidene-2-desoxy-alpha-D-galactopyranoside
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.454627
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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2.3121042
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LogD (pH = 7.4)
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2.3121011
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Log P
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2.3121045
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Molar Refractivity
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103.2721 cm3
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Polarizability
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41.49513 Å3
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Polar Surface Area
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86.25 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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Irritant
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent