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13206-00-3 | 9,12,15-Octadecatrienoic acid, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[(1-oxohexadecyl)oxy]propyl ester, (9Z,12Z,15Z)-
CAS No: 13206-00-3 Catalog No: AG001056 MDL No:
Product Description
Catalog Number:
AG001056
Chemical Name:
9,12,15-Octadecatrienoic acid, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[(1-oxohexadecyl)oxy]propyl ester, (9Z,12Z,15Z)-
CAS Number:
13206-00-3
Molecular Formula:
C39H72NO8P
Molecular Weight:
713.9646
IUPAC Name:
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9E,12E)-octadeca-9,12-dienoate
InChI:
InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11+,18-17+/t37-/m0/s1
InChI Key:
HBZNVZIRJWODIB-KPMVPPRFSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCCN)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Properties
Complexity:
866
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
2
Exact Mass:
715.515g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
715.994g/mol
Monoisotopic Mass:
715.515g/mol
Rotatable Bond Count:
39
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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