Home > Compound List > Compound details
36954-63-9 molecular structure
click picture or here to close

[(2R,3S,4R,5R,6S)-4,6-bis(acetyloxy)-5-acetamido-3-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

ChemBase ID: 91967
Molecular Formular: C28H39NO18
Molecular Mass: 677.60516
Monoisotopic Mass: 677.21671341
SMILES and InChIs

SMILES:
CC(=O)N[C@H]1[C@H](OC(=O)C)O[C@H](COC(=O)C)[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]1OC(=O)C
Canonical SMILES:
CC(=O)OC[C@H]1O[C@@H](OC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C28H39NO18/c1-11(30)29-21-24(41-15(5)34)22(19(9-38-12(2)31)45-27(21)44-18(8)37)47-28-26(43-17(7)36)25(42-16(6)35)23(40-14(4)33)20(46-28)10-39-13(3)32/h19-28H,9-10H2,1-8H3,(H,29,30)/t19-,20-,21-,22-,23+,24-,25+,26-,27-,28+/m1/s1
InChIKey:
XKTWMUHXXMTTHP-JLZLBSMASA-N

Cite this record

CBID:91967 http://www.chembase.cn/molecule-91967.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6S)-4,6-bis(acetyloxy)-5-acetamido-3-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6S)-4,6-bis(acetyloxy)-5-acetamido-3-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
Synonyms
N-Acetyllactosamine heptaacetate 98%
N-Acetyllactosamine heptaacetate
CAS Number
36954-63-9
MDL Number
MFCD00151198
PubChem SID
162078665
PubChem CID
12900928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12900928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.9854965  H Acceptors 11 
H Donor LogD (pH = 5.5) -1.9035325 
LogD (pH = 7.4) -1.9035422  Log P -1.9035321 
Molar Refractivity 143.4985 cm3 Polarizability 60.19292 Å3
Polar Surface Area 240.89 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C 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