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383417-46-7 molecular structure
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(2S,3S,4R,5S,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

ChemBase ID: 175171
Molecular Formular: C18H25NO12
Molecular Mass: 447.3906
Monoisotopic Mass: 447.13767525
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)Oc1ccc(cc1)[N+](=O)[O-])O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)O)O)O)O)O
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](C)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C18H25NO12/c1-7-11(21)13(23)15(25)17(28-7)31-16-14(24)12(22)10(6-20)30-18(16)29-9-4-2-8(3-5-9)19(26)27/h2-5,7,10-18,20-25H,6H2,1H3/t7-,10+,11+,12-,13+,14-,15-,16+,17-,18-/m0/s1
InChIKey:
FMNXEBSKDAQHBI-FNTPIXKUSA-N

Cite this record

CBID:175171 http://www.chembase.cn/molecule-175171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R,5S,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
IUPAC Traditional name
(2S,3S,4R,5S,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Synonyms
4-Nitrophenyl 2-O-(6-Deoxy-α-L-galactopyranosyl)-α-D-galactopyranoside
4-Nitrophenyl 2-O-(α-L-Fucopyranosyl)-α-D-galactopyranoside
CAS Number
383417-46-7
PubChem SID
164231081
PubChem CID
71307219

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N503550 external link Add to cart
PubChem 71307219 external link
Data Source Data ID Price
TRC
N503550 external link Add to cart Please log in.
Data Source Data ID
PubChem 71307219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.10016  H Acceptors 12 
H Donor LogD (pH = 5.5) -1.3823292 
LogD (pH = 7.4) -1.3823377  Log P -1.3823291 
Molar Refractivity 98.3776 cm3 Polarizability 39.75317 Å3
Polar Surface Area 204.12 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Warm Methanol expand Show data source
Apperance
White Amorphous Solid expand Show data source
Melting Point
257-259°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N503550 external link
Nitrophenyl derivative of 2-O-(a-L-Fucopyranosyl)-a-D-galactopyranoside (Disaccharide H), a biologically important oligosaccharide component of glycoconjugates that play a role in cellular recognition and intercellular interactions.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Carbohyd. Res., 4, 189 (1967)
  • • Can. J. Chem., 59, 314 (1967)
  • • J. Carbohydrate Chem., 11(1967)
  • • 397 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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