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126-14-7 | α-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-β-D-fructofuranosyl, 2,3,4,6-tetraacetate
CAS No: 126-14-7 Catalog No: AG000QO9 MDL No:MFCD00006623
Product Description
Catalog Number:
AG000QO9
Chemical Name:
α-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-β-D-fructofuranosyl, 2,3,4,6-tetraacetate
CAS Number:
126-14-7
Molecular Formula:
C28H38O19
Molecular Weight:
678.5899
MDL Number:
MFCD00006623
IUPAC Name:
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
InChI:
InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1
InChI Key:
ZIJKGAXBCRWEOL-SAXBRCJISA-N
SMILES:
CC(=O)OC[C@@]1(O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C
EC Number:
204-772-1
UNII:
07V591057T
FEMA Number:
3038
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
678.201g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
678.593g/mol
Monoisotopic Mass:
678.201g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
238A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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