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129879-41-0 | 3,5,9-Trioxa-4-phosphatetracosan-1-aminium, 7-(acetyloxy)-24-carboxy-4-hydroxy-N,N,N-trimethyl-, inner salt, 4-oxide, (R)- (9CI)
CAS No: 129879-41-0 Catalog No: AG000TQY MDL No:
Product Description
Catalog Number:
AG000TQY
Chemical Name:
3,5,9-Trioxa-4-phosphatetracosan-1-aminium, 7-(acetyloxy)-24-carboxy-4-hydroxy-N,N,N-trimethyl-, inner salt, 4-oxide, (R)- (9CI)
CAS Number:
129879-41-0
Molecular Formula:
C26H52NO9P
Molecular Weight:
553.6661
IUPAC Name:
[(2R)-2-acetyloxy-3-(15-carboxypentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
InChI:
InChI=1S/C26H52NO9P/c1-24(28)36-25(23-35-37(31,32)34-21-19-27(2,3)4)22-33-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-26(29)30/h25H,5-23H2,1-4H3,(H-,29,30,31,32)/t25-/m1/s1
InChI Key:
PKDXOBRCEXMRQQ-RUZDIDTESA-N
SMILES:
OC(=O)CCCCCCCCCCCCCCCOC[C@@H](OC(=O)C)COP(=O)(OCC[N+](C)(C)C)[O-]
Properties
Complexity:
632
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
553.338g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
553.674g/mol
Monoisotopic Mass:
553.338g/mol
Rotatable Bond Count:
27
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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