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3036-82-6

3036-82-6 | 4,6,10-Trioxa-5-phosphahexacosanoic acid, 2-amino-5-hydroxy-11-oxo-8-[(1-oxohexadecyl)oxy]-, 5-oxide, (2S)-

CAS No: 3036-82-6 Catalog No: AG002ZVG MDL No:

Product Description

Catalog Number:
AG002ZVG
Chemical Name:
4,6,10-Trioxa-5-phosphahexacosanoic acid, 2-amino-5-hydroxy-11-oxo-8-[(1-oxohexadecyl)oxy]-, 5-oxide, (2S)-
CAS Number:
3036-82-6
Molecular Formula:
C38H74NO10P
Molecular Weight:
735.9686
IUPAC Name:
(2S)-2-amino-3-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid
InChI:
InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34?,35-/m0/s1
InChI Key:
KLFKZIQAIPDJCW-HTIIIDOHSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC[C@@H](C(=O)O)N)O

Properties

Complexity:
875  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
735.505g/mol
Formal Charge:
0
Heavy Atom Count:
50  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
735.981g/mol
Monoisotopic Mass:
735.505g/mol
Rotatable Bond Count:
40  
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
9.9  

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