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171039-13-7 molecular structure
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N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexanamide

ChemBase ID: 90882
Molecular Formular: C24H49NO3
Molecular Mass: 399.65076
Monoisotopic Mass: 399.37124443
SMILES and InChIs

SMILES:
O=C(N[C@H]([C@H](O)CCCCCCCCCCCCCCC)CO)CCCCC
Canonical SMILES:
CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)CCCCC)CO)O
InChI:
InChI=1S/C24H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h22-23,26-27H,3-21H2,1-2H3,(H,25,28)/t22-,23+/m0/s1
InChIKey:
VUMHYWBWYSPQMM-XZOQPEGZSA-N

Cite this record

CBID:90882 http://www.chembase.cn/molecule-90882.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]hexanamide
IUPAC Traditional name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexanamide
Synonyms
N-[(1S,2R)-2-Hydroxy-1-(hydroxymethyl)heptadecyl]hexanamide
N-Hexanoylsphinganine
C6 Dihydroceramide
C6 Dihydroceramide [N-Hexanoylsphinganine]
N-Hexanoyldihydrosphingosine
Dihydroceramide C6
CAS Number
171039-13-7
MDL Number
MFCD01320384
PubChem SID
24893033
162077591
PubChem CID
16219163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.857531  H Acceptors
H Donor LogD (pH = 5.5) 6.6256814 
LogD (pH = 7.4) 6.6256824  Log P 6.625683 
Molar Refractivity 118.8031 cm3 Polarizability 47.383682 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds 21 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMF: soluble expand Show data source
DMSO: soluble expand Show data source
ethanol: soluble expand Show data source
Apperance
white solid expand Show data source
White to Off-White Solid expand Show data source
Melting Point
99-100°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C24H49NO3 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Apollo Scientific Ltd - OR6263T external link
May be used as a negative control for C2 Ceramide.
Sigma Aldrich - C8230 external link
Biochem/physiol Actions
Inactive form of C6 ceramide for use as a negative control.
Toronto Research Chemicals - C262630 external link
May be used as a negative control for C6 Ceramide.

REFERENCES

REFERENCES

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  • • Bielawska, A., et al., J. Biol. Chem., 268, 26226 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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