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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
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ChemBase ID:
161357
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Molecular Formular:
C21H31NO11
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Molecular Mass:
473.47094
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Monoisotopic Mass:
473.18971082
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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
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Cite this record
CBID:161357 http://www.chembase.cn/molecule-161357.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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Phenylmethyl 2-(Acetylamino)-2-deoxy-4-O-β-D-galactopyranosyl-β-D-glucopyranoside
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Gal1-β-4GlcNAc-β-Bn
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Benzyl 2-Acetamido-2-deoxy-4-O-(β-D-galactopyranosyl)-β-D-glucopyranoside
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.954862
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H Acceptors
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11
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H Donor
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7
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LogD (pH = 5.5)
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-2.6238108
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LogD (pH = 7.4)
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-2.623822
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Log P
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-2.6238105
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Molar Refractivity
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108.8018 cm3
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Polarizability
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44.48356 Å3
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Polar Surface Area
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187.4 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent