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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-aminophenyl)sulfanyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate
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ChemBase ID:
160430
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Molecular Formular:
C32H41NO17S
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Molecular Mass:
743.72944
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Monoisotopic Mass:
743.20951986
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Sc1ccc(cc1)N)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](Sc2ccc(cc2)N)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C32H41NO17S/c1-14(34)41-12-23-25(43-16(3)36)27(44-17(4)37)29(46-19(6)39)31(48-23)50-26-24(13-42-15(2)35)49-32(51-22-10-8-21(33)9-11-22)30(47-20(7)40)28(26)45-18(5)38/h8-11,23-32H,12-13,33H2,1-7H3/t23-,24-,25-,26-,27+,28+,29-,30-,31+,32+/m1/s1
InChIKey:
MZPWTWYHBZEZSN-CBUXPLGESA-N
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Cite this record
CBID:160430 http://www.chembase.cn/molecule-160430.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-aminophenyl)sulfanyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-aminophenyl)sulfanyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate
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Synonyms
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4-Aminophenyl 2,3,6-Tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-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
H Acceptors
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11
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H Donor
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1
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LogD (pH = 5.5)
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0.27336106
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LogD (pH = 7.4)
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0.28739628
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Log P
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0.28757823
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Molar Refractivity
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167.8942 cm3
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Polarizability
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68.864395 Å3
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Polar Surface Area
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237.81 Å2
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Rotatable Bonds
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20
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
A627325
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Shown to be a functional affinity ligand for the separation of exo-(cellobiohydrolasees) and endo-(endoglucanases) acting cellulases. |
PATENTS
PATENTS
PubChem Patent
Google Patent