Home > Compound List > Compound details
210036-24-1 molecular structure
click picture or here to close

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]acetamide

ChemBase ID: 158898
Molecular Formular: C14H25NO11
Molecular Mass: 383.3484
Monoisotopic Mass: 383.14276063
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H](OC([C@H]1O)O)CO)O)NC(=O)C)O)O
Canonical SMILES:
OC[C@@H]1OC(O)[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O)O
InChI:
InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12+,13?,14+/m1/s1
InChIKey:
IXWNIYCPCRHGAE-DLDFRZNISA-N

Cite this record

CBID:158898 http://www.chembase.cn/molecule-158898.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]acetamide
Synonyms
GlcNAcβ1-3Man
3-O-[2-Acetamido-2-deoxy-β-D-glucopyranosyl]-D-mannopyranose
CAS Number
210036-24-1
PubChem SID
162253033
PubChem CID
70680279

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A157000 external link Add to cart
PubChem 70680279 external link
Data Source Data ID Price
TRC
A157000 external link Add to cart Please log in.
Data Source Data ID
PubChem 70680279 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.242035  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.9914107 
LogD (pH = 7.4) -4.991472  Log P -4.9914103 
Molar Refractivity 79.438 cm3 Polarizability 33.212086 Å3
Polar Surface Area 198.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Storage Condition
Refrigerator, under inert atmosphere 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