Home > Compound List > Compound details
114275-42-2 molecular structure
click picture or here to close

(2S,3R,4E)-2-azido-3-[(tert-butyldimethylsilyl)oxy]octadec-4-en-1-yl 2,2-dimethylpropanoate

ChemBase ID: 160984
Molecular Formular: C29H57N3O3Si
Molecular Mass: 523.86668
Monoisotopic Mass: 523.41691923
SMILES and InChIs

SMILES:
O(C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)N=[N+]=[N-])C(=O)C(C)(C)C
Canonical SMILES:
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)C(C)(C)C)N=[N+]=[N-])O[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C29H57N3O3Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(35-36(8,9)29(5,6)7)25(31-32-30)24-34-27(33)28(2,3)4/h22-23,25-26H,10-21,24H2,1-9H3/b23-22+/t25-,26+/m0/s1
InChIKey:
DFUOSUDIKSYZMW-AMGHMTOGSA-N

Cite this record

CBID:160984 http://www.chembase.cn/molecule-160984.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4E)-2-azido-3-[(tert-butyldimethylsilyl)oxy]octadec-4-en-1-yl 2,2-dimethylpropanoate
IUPAC Traditional name
(2S,3R,4E)-2-azido-3-[(tert-butyldimethylsilyl)oxy]octadec-4-en-1-yl 2,2-dimethylpropanoate
Synonyms
(2S,3R,4E)-2-Azido-3-(tert-butyldimethylsilyl)-1-pivaloyl-erythro-sphingosine
(2S,3R,4E)-2-Azido-3-(tertbutyldimethylsilyloxy)-1-pivaloyloxy-4-octadecene-3-ol
CAS Number
114275-42-2
PubChem SID
162255119
PubChem CID
14101940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A822575 external link Add to cart
PubChem 14101940 external link
Data Source Data ID Price
TRC
A822575 external link Add to cart Please log in.
Data Source Data ID
PubChem 14101940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.683914  H Acceptors
H Donor LogD (pH = 5.5) 9.8073 
LogD (pH = 7.4) 9.8073  Log P 9.8674 
Molar Refractivity 149.229 cm3 Polarizability 60.544643 Å3
Polar Surface Area 64.96 Å2 Rotatable Bonds 22 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A822575 external link
A derivative of Sphingosine, a selective inhibitor of protein kinase C activity and phorbol dibutyrate binding in vitro in human platelets; does not inhibit protein kinase A or myosin light chain kinase; inhibits calmodulin-dependent enzymes; natural isom

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