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147492-65-7 | Docosanamide, N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadecyl]-
CAS No: 147492-65-7 Catalog No: AG001EWV MDL No:
Product Description
Catalog Number:
AG001EWV
Chemical Name:
Docosanamide, N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadecyl]-
CAS Number:
147492-65-7
Molecular Formula:
C40H81NO3
Molecular Weight:
624.0760
IUPAC Name:
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide
InChI:
InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1
InChI Key:
SXPRAKSDHOEHIG-ZESVVUHVSA-N
SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)O)CO
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
623.622g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
624.092g/mol
Monoisotopic Mass:
623.622g/mol
Rotatable Bond Count:
37
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
16.6
Literature
| Title | Journal |
|---|---|
| Insights into myalgic encephalomyelitis/chronic fatigue syndrome phenotypes through comprehensive metabolomics. | Scientific reports 20180101 |
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