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59694-35-8 molecular structure
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methyl (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

ChemBase ID: 158928
Molecular Formular: C18H24N2O11
Molecular Mass: 444.38996
Monoisotopic Mass: 444.1380096
SMILES and InChIs

SMILES:
c1c(ccc(c1)O[C@@]1(C[C@H]([C@H]([C@@H](O1)[C@H](O)[C@@H](CO)O)NC(=O)C)O)C(=O)OC)[N+](=O)[O-]
Canonical SMILES:
OC[C@H]([C@H]([C@@H]1O[C@@](C[C@H]([C@H]1NC(=O)C)O)(Oc1ccc(cc1)[N+](=O)[O-])C(=O)OC)O)O
InChI:
InChI=1S/C18H24N2O11/c1-9(22)19-14-12(23)7-18(17(26)29-2,31-16(14)15(25)13(24)8-21)30-11-5-3-10(4-6-11)20(27)28/h3-6,12-16,21,23-25H,7-8H2,1-2H3,(H,19,22)/t12-,13+,14+,15+,16+,18+/m0/s1
InChIKey:
LTSBWQNHBHAHAW-DGYIVEFISA-N

Cite this record

CBID:158928 http://www.chembase.cn/molecule-158928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
IUPAC Traditional name
methyl (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
Synonyms
N-Acetyl-2-O-(4-nitrophenyl)-α-neuraminic Acid Methyl Ester
5-Acetamino-4-hydroxy-2-(4-nitro-phenoxy)-6-(1,2,3-trihydroxy-propyl)-tetrahydro-pyran-2-carboxylic Acid Methyl Ester
CAS Number
59694-35-8
PubChem SID
162253063
PubChem CID
71312741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A158445 external link Add to cart
PubChem 71312741 external link
Data Source Data ID Price
TRC
A158445 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.378693  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.1439083 
LogD (pH = 7.4) -1.1439118  Log P -1.1439077 
Molar Refractivity 100.1351 cm3 Polarizability 39.788445 Å3
Polar Surface Area 200.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
159-161°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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