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121496-64-8 | 1-Pyrenehexanoic acid, 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonooxy)ethyl ester, (R)- (9CI)
CAS No: 121496-64-8 Catalog No: AG00152O MDL No:
Product Description
Catalog Number:
AG00152O
Chemical Name:
1-Pyrenehexanoic acid, 1-[[(1-oxohexadecyl)oxy]methyl]-2-(phosphonooxy)ethyl ester, (R)- (9CI)
CAS Number:
121496-64-8
Molecular Formula:
C41H57O8P
Molecular Weight:
708.8602
IUPAC Name:
[(2R)-3-phosphonooxy-2-(6-pyren-1-ylhexanoyloxy)propyl] hexadecanoate
InChI:
InChI=1S/C41H57O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-38(42)47-30-36(31-48-50(44,45)46)49-39(43)23-17-14-15-19-32-24-25-35-27-26-33-20-18-21-34-28-29-37(32)41(35)40(33)34/h18,20-21,24-29,36H,2-17,19,22-23,30-31H2,1H3,(H2,44,45,46)/t36-/m1/s1
InChI Key:
JYNFQYDPRYWMPF-PSXMRANNSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)COP(=O)(O)O
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
708.379g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
708.873g/mol
Monoisotopic Mass:
708.379g/mol
Rotatable Bond Count:
28
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.1
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