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13089-27-5 | β-D-Glucopyranoside, 4-nitrophenyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate
CAS No: 13089-27-5 Catalog No: AG000V2C MDL No:MFCD00057512
Product Description
Catalog Number:
AG000V2C
Chemical Name:
β-D-Glucopyranoside, 4-nitrophenyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate
CAS Number:
13089-27-5
Molecular Formula:
C20H24N2O11
Molecular Weight:
468.4114
MDL Number:
MFCD00057512
IUPAC Name:
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
InChI:
InChI=1S/C20H24N2O11/c1-10(23)21-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-20(17)32-15-7-5-14(6-8-15)22(27)28/h5-8,16-20H,9H2,1-4H3,(H,21,23)/t16-,17-,18-,19-,20-/m1/s1
InChI Key:
IMQGAARHTLJIRK-LASHMREHSA-N
SMILES:
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
Properties
Complexity:
745
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
468.138g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
468.415g/mol
Monoisotopic Mass:
468.138g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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