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140408-14-6 molecular structure
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tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate

ChemBase ID: 162646
Molecular Formular: C23H47NO4
Molecular Mass: 401.62358
Monoisotopic Mass: 401.35050899
SMILES and InChIs

SMILES:
OC[C@H](NC(=O)OC(C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O
Canonical SMILES:
CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)OC(C)(C)C)CO)O
InChI:
InChI=1S/C23H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)28-23(2,3)4/h20-21,25-26H,5-19H2,1-4H3,(H,24,27)/t20-,21+/m0/s1
InChIKey:
MCEGFLZHNLEUFR-LEWJYISDSA-N

Cite this record

CBID:162646 http://www.chembase.cn/molecule-162646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate
Synonyms
N-[(1S,2R)-2-Hydroxy-1-(hydroxymethyl)heptadecyl]carbamic Acid 1,1-Dimethylethyl Ester
N-tert-Butyloxycarbonyl-D-erythro-dihydro-D-sphingosine
CAS Number
140408-14-6
PubChem SID
162256781
PubChem CID
11773995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B667755 external link Add to cart
PubChem 11773995 external link
Data Source Data ID Price
TRC
B667755 external link Add to cart Please log in.
Data Source Data ID
PubChem 11773995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.944142  H Acceptors
H Donor LogD (pH = 5.5) 6.264692 
LogD (pH = 7.4) 6.2646914  Log P 6.264692 
Molar Refractivity 115.8024 cm3 Polarizability 46.228115 Å3
Polar Surface Area 78.79 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform 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
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B667755 external link
Protected D-erythro-C18-Dihydro-D-sphingosine (D449400). Biosynthetic precursor of Sphingosine. Inhibits protein kinase C.

REFERENCES

REFERENCES

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  • • Merrill, A.H. Jr., et al.: Biochemistry, 28, 3138 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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