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114275-41-1 molecular structure
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(2S,3R,4E)-2-azido-3-hydroxyoctadec-4-en-1-yl 2,2-dimethylpropanoate

ChemBase ID: 161078
Molecular Formular: C23H43N3O3
Molecular Mass: 409.60582
Monoisotopic Mass: 409.33044225
SMILES and InChIs

SMILES:
O(C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)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
InChI:
InChI=1S/C23H43N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(27)20(25-26-24)19-29-22(28)23(2,3)4/h17-18,20-21,27H,5-16,19H2,1-4H3/b18-17+/t20-,21+/m0/s1
InChIKey:
HBQMTKUQTNSGBI-BWMVHVDHSA-N

Cite this record

CBID:161078 http://www.chembase.cn/molecule-161078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4E)-2-azido-3-hydroxyoctadec-4-en-1-yl 2,2-dimethylpropanoate
IUPAC Traditional name
(2S,3R,4E)-2-azido-3-hydroxyoctadec-4-en-1-yl 2,2-dimethylpropanoate
Synonyms
[R-[R*,S*-(E)]]-2,2-Dimethyl-propanoic Acid 2-Azido-3-hydroxy-4-octadecenyl Ester
(2S,3R,4E)-2-Azido-1-pivaloyloxy-4-octadecene-3-ol
2-Azido-1-pivaloyl D-erythro-Sphingosine
CAS Number
114275-41-1
PubChem SID
162255213
PubChem CID
14101935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A925080 external link Add to cart
PubChem 14101935 external link
Data Source Data ID Price
TRC
A925080 external link Add to cart Please log in.
Data Source Data ID
PubChem 14101935 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five false  Acid pKa 13.957678 
H Acceptors H Donor
LogD (pH = 5.5) 7.6204224  LogD (pH = 7.4) 7.6204224 
Log P 7.734468  Molar Refractivity 119.3809 cm3
Polarizability 46.48783 Å3 Polar Surface Area 75.96 Å2
Rotatable Bonds 19 

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
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A925080 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

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PATENTS

PATENTS

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