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158983-53-0 | Octanamide, N-[(1S,2R,3E)-2-hydroxy-1-[(phosphonooxy)methyl]-3-heptadecen-1-yl]-
CAS No: 158983-53-0 Catalog No: AG001R2B MDL No:MFCD00270853
Product Description
Catalog Number:
AG001R2B
Chemical Name:
Octanamide, N-[(1S,2R,3E)-2-hydroxy-1-[(phosphonooxy)methyl]-3-heptadecen-1-yl]-
CAS Number:
158983-53-0
Molecular Formula:
C26H52NO6P
Molecular Weight:
505.6679
MDL Number:
MFCD00270853
IUPAC Name:
[3-hydroxy-2-(octanoylamino)octadec-4-enyl] dihydrogen phosphate
InChI:
InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)
InChI Key:
VSSNYUXSRXINIP-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCC)COP(=O)(O)O)O
Properties
Complexity:
551
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
505.353g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
505.677g/mol
Monoisotopic Mass:
505.353g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
7.4
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