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137686-93-2 | 2H-1-Benzopyran-2-one, 4-methyl-7-[[3,4,6-tri-O-acetyl-2-deoxy-2-[(trifluoroacetyl)amino]-β-D-glucopyranosyl]oxy]- (9CI)
CAS No: 137686-93-2 Catalog No: AG0013QS MDL No:MFCD04039629
Product Description
Catalog Number:
AG0013QS
Chemical Name:
2H-1-Benzopyran-2-one, 4-methyl-7-[[3,4,6-tri-O-acetyl-2-deoxy-2-[(trifluoroacetyl)amino]-β-D-glucopyranosyl]oxy]- (9CI)
CAS Number:
137686-93-2
Molecular Formula:
C24H24F3NO11
Molecular Weight:
559.4427
MDL Number:
MFCD04039629
IUPAC Name:
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
InChI:
InChI=1S/C24H24F3NO11/c1-10-7-18(32)38-16-8-14(5-6-15(10)16)37-22-19(28-23(33)24(25,26)27)21(36-13(4)31)20(35-12(3)30)17(39-22)9-34-11(2)29/h5-8,17,19-22H,9H2,1-4H3,(H,28,33)/t17-,19-,20-,21-,22-/m1/s1
InChI Key:
MGLRSUPYLXVODY-MSEOUXRUSA-N
SMILES:
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C(F)(F)F
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
559.13g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
559.447g/mol
Monoisotopic Mass:
559.13g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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