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N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]acetamide
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ChemBase ID:
158907
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Molecular Formular:
C14H25NO11
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Molecular Mass:
383.3484
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Monoisotopic Mass:
383.14276063
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SMILES and InChIs
SMILES:
O1C([C@H]([C@H]([C@@H]([C@@H]1CO)O)O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1NC(=O)C)O)O)CO)O
Canonical SMILES:
OC[C@@H]1OC(O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O
InChI:
InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12+,13?,14+/m1/s1
InChIKey:
KGSIOYQZUFTKHO-DLDFRZNISA-N
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Cite this record
CBID:158907 http://www.chembase.cn/molecule-158907.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]acetamide
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IUPAC Traditional name
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N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]acetamide
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Synonyms
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GlcNAcβ-1-2Man
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2-O-(2-Acetamido-2-deoxy-β-D-glucopyranosyl)-D-mannose
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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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11.255271
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H Acceptors
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11
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H Donor
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8
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LogD (pH = 5.5)
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-4.9914107
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LogD (pH = 7.4)
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-4.99147
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Log P
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-4.9914103
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Molar Refractivity
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79.438 cm3
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Polarizability
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33.212086 Å3
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Polar Surface Area
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198.4 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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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Bryan, R., et al.: J. Infect. Dis., 179, 1449 (1999)
- • Chiu, C., et al.: Microbiology, 147, 2651 (1999)
- • Ahmed, K., et al.: Med. Microbiol. Immunol., 191, 5 (1999)
- • Ariel, N., et al.: Infect. Immun., 71, 4563 (1999)
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PATENTS
PATENTS
PubChem Patent
Google Patent