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121459-06-1 molecular structure
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N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosanamide

ChemBase ID: 164001
Molecular Formular: C38H77NO3
Molecular Mass: 596.02288
Monoisotopic Mass: 595.59034533
SMILES and InChIs

SMILES:
C(CCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)O)CO
InChI:
InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1
InChIKey:
ZWAUSWHRQBSECP-PQQNNWGCSA-N

Cite this record

CBID:164001 http://www.chembase.cn/molecule-164001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosanamide
IUPAC Traditional name
C20DH cer
Synonyms
N-Eicosanoylsphinganine
N-[2-hydroxy-1-(hydroxymethyl)heptadecyl]-[R-(R*,S*)]-Eicosanamide
C20 Dihydroceramide
CAS Number
121459-06-1
PubChem SID
162258136
PubChem CID
5283574

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C263130 external link Add to cart
PubChem 5283574 external link
Data Source Data ID Price
TRC
C263130 external link Add to cart Please log in.
Data Source Data ID
PubChem 5283574 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.831979  H Acceptors
H Donor LogD (pH = 5.5) 12.849643 
LogD (pH = 7.4) 12.849644  Log P 12.849644 
Molar Refractivity 183.2171 cm3 Polarizability 73.21067 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds 35 
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 to Off-White Solid expand Show data source
Melting Point
87-90°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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