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N-[(2R,4R,5S,6R)-2-{[(2R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
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ChemBase ID:
106092
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Molecular Formular:
C22H31N3O13
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Molecular Mass:
545.49384
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Monoisotopic Mass:
545.18568807
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SMILES and InChIs
SMILES:
CC(=O)NC1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]1[C@H]([C@H](O[C@@H](C1NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])CO)O)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])C([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H](C1NC(=O)C)O)O)NC(=O)C
InChI:
InChI=1S/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)/t13-,14-,15?,16?,17-,18+,19-,20-,21+,22+/m1/s1
InChIKey:
HXQAUFSCNOLKJP-XMLHVCALSA-N
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Cite this record
CBID:106092 http://www.chembase.cn/molecule-106092.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,4R,5S,6R)-2-{[(2R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
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IUPAC Traditional name
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N-[(2R,4R,5S,6R)-2-{[(2R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
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Synonyms
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p-NITROPHENYL-2-ACETAMIDO-2-DEOXY-3-O-(2-ACETAMIDO-2-DEOXY-β-D-GLUCOPYRANOSYL)-α-D-GALACTOPYRANOSIDE
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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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.588891
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H Acceptors
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13
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H Donor
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7
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LogD (pH = 5.5)
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-3.00531
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LogD (pH = 7.4)
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-3.0053346
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Log P
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-3.0053093
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Molar Refractivity
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122.1239 cm3
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Polarizability
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48.971577 Å3
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Polar Surface Area
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242.09 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent