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N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
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ChemBase ID:
176267
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Molecular Formular:
C24H41N3O16
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Molecular Mass:
627.59284
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Monoisotopic Mass:
627.24868225
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H](C(O[C@H]1CO)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)O
Canonical SMILES:
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)OC([C@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O)O)NC(=O)C
InChI:
InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+,24+/m1/s1
InChIKey:
WZZVUHWLNMNWLW-MEWKLCDLSA-N
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Cite this record
CBID:176267 http://www.chembase.cn/molecule-176267.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
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IUPAC Traditional name
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N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
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Synonyms
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GlcNAc1-b-4GlcNAc1-b-4GlcNAc
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N-Acetylglucosamine Trimer
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[(GlcNAc)3]
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Tri(N-acetylglucosamine)
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Tri-N-acetyl-D-glucosamine
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Tri-N-acetylchitotriose
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N,N',N''-Triacetyl Chitotriose
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GlcNAc1-b-4-GlcNAc1-b-4GlcNAc1-b-4GlcNAc1-b-4GlcNAc
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N,N',N'',N''',N''''-Pentaacetylchitopentaose
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1,5-Anhydro-D-mannitol Tetraacetate
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NSC 231899
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2,3,4,6-Tetra-O-acetyl-1,5-anhydro-D-mannitol
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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
H Acceptors
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16
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H Donor
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11
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LogD (pH = 5.5)
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-7.3383164
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LogD (pH = 7.4)
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-7.3383565
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Log P
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-7.338316
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Molar Refractivity
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134.0539 cm3
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Polarizability
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55.52393 Å3
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Polar Surface Area
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295.29 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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Acid pKa
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11.40841
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Suzuki, K., et al.: Carbohydrate Research, 151, 403 (1986)
- • Bhattacharyya, L., et al.: Biochemistry, 29, 7523 (1990)
- • Sacchettini, J., et al.: Biochemistry, 40, 3009 (1990)
- • Maierhofer, C., et al.: Bioorg. Med. Chem., 15, 7661 (1990)
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PATENTS
PATENTS
PubChem Patent
Google Patent