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114244-01-8 | 1-Pyrenehexanoic acid, 1-[[[hydroxy[2-[(2,4,6-trinitrophenyl)amino]ethoxy]phosphinyl]oxy]methyl]-2-[(1-oxohexadecyl)oxy]ethyl ester, (R)- (9CI)
CAS No: 114244-01-8 Catalog No: AG000AWY MDL No:
Product Description
Catalog Number:
AG000AWY
Chemical Name:
1-Pyrenehexanoic acid, 1-[[[hydroxy[2-[(2,4,6-trinitrophenyl)amino]ethoxy]phosphinyl]oxy]methyl]-2-[(1-oxohexadecyl)oxy]ethyl ester, (R)- (9CI)
CAS Number:
114244-01-8
Molecular Formula:
C49H63N4O14P
Molecular Weight:
963.0167
IUPAC Name:
[(2R)-3-[hydroxy-[2-(2,4,6-trinitroanilino)ethoxy]phosphoryl]oxy-2-(6-pyren-1-ylhexanoyloxy)propyl] hexadecanoate
InChI:
InChI=1S/C49H63N4O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-45(54)64-34-41(35-66-68(62,63)65-31-30-50-49-43(52(58)59)32-40(51(56)57)33-44(49)53(60)61)67-46(55)23-17-14-15-19-36-24-25-39-27-26-37-20-18-21-38-28-29-42(36)48(39)47(37)38/h18,20-21,24-29,32-33,41,50H,2-17,19,22-23,30-31,34-35H2,1H3,(H,62,63)/t41-/m1/s1
InChI Key:
YYRYSPLQZHCVSJ-VQJSHJPSSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)COP(=O)(OCCNc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])O
Properties
Complexity:
1590
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
962.408g/mol
Formal Charge:
0
Heavy Atom Count:
68
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
963.031g/mol
Monoisotopic Mass:
962.408g/mol
Rotatable Bond Count:
33
Topological Polar Surface Area:
258A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
14.3
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