Home > Compound List > Compound details
383160-13-2 molecular structure
click picture or here to close

N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

ChemBase ID: 174474
Molecular Formular: C24H31NO12
Molecular Mass: 525.50244
Monoisotopic Mass: 525.18462544
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)C)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C
InChI:
InChI=1S/C24H31NO12/c1-9-6-16(28)35-14-7-12(4-5-13(9)14)34-23-17(25-11(3)27)19(30)22(15(8-26)36-23)37-24-21(32)20(31)18(29)10(2)33-24/h4-7,10,15,17-24,26,29-32H,8H2,1-3H3,(H,25,27)/t10-,15-,17-,18+,19-,20+,21-,22-,23-,24-/m1/s1
InChIKey:
BYBMNJSPCSQJCY-OYEKQDLWSA-N

Cite this record

CBID:174474 http://www.chembase.cn/molecule-174474.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-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
Synonyms
Fuc1-α-4GlcNAc1-b-4MU
7-[[2-(Acetylamino)-2-deoxy-4-O-(6-deoxy-α-L-galactopyranosyl)-β-D-glucopyranosyl]oxy]-4-methyl-2H-1-benzopyran-2-one
4-Methylumbelliferyl 2-Acetamido-2-deoxy-4-O-(α-L-fucopyranosyl)-β-D-glucopyranoside
CAS Number
383160-13-2
PubChem SID
164230384
PubChem CID
71750663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M333350 external link Add to cart
PubChem 71750663 external link
Data Source Data ID Price
TRC
M333350 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.832556  H Acceptors 11 
H Donor LogD (pH = 5.5) -1.5008404 
LogD (pH = 7.4) -1.5008551  Log P -1.5008401 
Molar Refractivity 121.9268 cm3 Polarizability 49.23738 Å3
Polar Surface Area 193.47 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
White to Off White Solid expand Show data source
Melting Point
235-236°C expand Show data source
Storage Condition
-20°C Freezer 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