Home > Compound List > Compound details
26255-68-5 molecular structure
click picture or here to close

[(2R,3R,4S,5R,6S)-6-{[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

ChemBase ID: 175328
Molecular Formular: C33H37NO17
Molecular Mass: 719.64338
Monoisotopic Mass: 719.20614873
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3ccc(cc3)[N+](=O)[O-])O[C@H]3[C@H]([C@@H]2O)OC(OC3)c2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C33H37NO17/c1-16(35)42-14-24-27(44-17(2)36)29(45-18(3)37)30(46-19(4)38)33(49-24)51-28-25(39)26-23(15-43-31(50-26)20-8-6-5-7-9-20)48-32(28)47-22-12-10-21(11-13-22)34(40)41/h5-13,23-33,39H,14-15H2,1-4H3/t23-,24-,25+,26-,27-,28-,29+,30-,31?,32-,33+/m1/s1
InChIKey:
APYFCGBWFSVXEH-PSKLNEOYSA-N

Cite this record

CBID:175328 http://www.chembase.cn/molecule-175328.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5R,6S)-6-{[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5R,6S)-6-{[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
Synonyms
p-Nitrophenyl 4,6-O-Benzylidene-2-O-β-D-glucopyranosyl-β-D-glucopyranoside 2',3',4',6'-Tetraacetate
4-Nitrophenyl 4,6-O-Benzylidene-2-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranoside
CAS Number
26255-68-5
PubChem SID
164231238
PubChem CID
71307213

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N503056 external link Add to cart
PubChem 71307213 external link
Data Source Data ID Price
TRC
N503056 external link Add to cart Please log in.
Data Source Data ID
PubChem 71307213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.95583  H Acceptors 13 
H Donor LogD (pH = 5.5) 2.500342 
LogD (pH = 7.4) 2.5003407  Log P 2.500342 
Molar Refractivity 163.4109 cm3 Polarizability 66.537285 Å3
Polar Surface Area 226.63 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
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle