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26255-69-6 molecular structure
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate

ChemBase ID: 175382
Molecular Formular: C26H33NO17
Molecular Mass: 631.53672
Monoisotopic Mass: 631.1748486
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]1Oc1ccc(cc1)[N+](=O)[O-])CO)O)O)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C26H33NO17/c1-11(29)37-10-18-21(38-12(2)30)23(39-13(3)31)24(40-14(4)32)26(43-18)44-22-20(34)19(33)17(9-28)42-25(22)41-16-7-5-15(6-8-16)27(35)36/h5-8,17-26,28,33-34H,9-10H2,1-4H3/t17-,18-,19-,20+,21-,22-,23+,24-,25-,26+/m1/s1
InChIKey:
PZFOIXKCWZUCOH-VAMOREDXSA-N

Cite this record

CBID:175382 http://www.chembase.cn/molecule-175382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
Synonyms
p-Nitrophenyl 2-O-β-D-Glucopyranosyl-β-D-glucopyranoside 2',3',4',6'-Tetraacetate
4-Nitrophenyl 2-O-(2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranoside
CAS Number
26255-69-6
PubChem SID
164231292
PubChem CID
71307214

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N505748 external link Add to cart
PubChem 71307214 external link
Data Source Data ID Price
TRC
N505748 external link Add to cart Please log in.
Data Source Data ID
PubChem 71307214 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.705586  H Acceptors 13 
H Donor LogD (pH = 5.5) -0.66473746 
LogD (pH = 7.4) -0.66473955  Log P -0.6647374 
Molar Refractivity 136.5273 cm3 Polarizability 55.88091 Å3
Polar Surface Area 248.63 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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