Home > Compound List > Compound details
117168-59-9 molecular structure
click picture or here to close

(2S,3S,4R)-2-azidooctadecane-1,3,4-triol

ChemBase ID: 161042
Molecular Formular: C18H37N3O3
Molecular Mass: 343.50468
Monoisotopic Mass: 343.28349206
SMILES and InChIs

SMILES:
C([C@@H]([C@@H]([C@H](O)CCCCCCCCCCCCCC)O)N=[N+]=[N-])O
Canonical SMILES:
CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](N=[N+]=[N-])CO)O)O
InChI:
InChI=1S/C18H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(23)18(24)16(15-22)20-21-19/h16-18,22-24H,2-15H2,1H3/t16-,17+,18-/m0/s1
InChIKey:
MUTDVCKHIMUXFS-KSZLIROESA-N

Cite this record

CBID:161042 http://www.chembase.cn/molecule-161042.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R)-2-azidooctadecane-1,3,4-triol
IUPAC Traditional name
(2S,3S,4R)-2-azidooctadecane-1,3,4-triol
Synonyms
2S-(2R*,3R*,4S*)]-2-Azido-1,3,4-octadecanetriol
(2S,3S,4R)-2-Azido-1,3,4-octadecanetriol
CAS Number
117168-59-9
PubChem SID
162255177
PubChem CID
11121461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A856500 external link Add to cart
PubChem 11121461 external link
Data Source Data ID Price
TRC
A856500 external link Add to cart Please log in.
Data Source Data ID
PubChem 11121461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.273235  H Acceptors
H Donor LogD (pH = 5.5) 4.5108714 
LogD (pH = 7.4) 4.5108705  Log P 4.624917 
Molar Refractivity 96.9259 cm3 Polarizability 38.004845 Å3
Polar Surface Area 90.12 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid 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