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127923-85-7 | D-Glucose, O-(N-acetyl-α-neuraminosyl)-(2→3)-O-β-D-galactopyranosyl-(1→4)-O-[6-deoxy-α-L-galactopyranosyl-(1→3)]-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→4)-
CAS No: 127923-85-7 Catalog No: AG000XKE MDL No:
Product Description
Catalog Number:
AG000XKE
Chemical Name:
D-Glucose, O-(N-acetyl-α-neuraminosyl)-(2→3)-O-β-D-galactopyranosyl-(1→4)-O-[6-deoxy-α-L-galactopyranosyl-(1→3)]-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→4)-
CAS Number:
127923-85-7
IUPAC Name:
(2S,4R,5R)-5-acetamido-2-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
InChI:
InChI=1S/C43H72N2O33/c1-10-21(55)25(59)28(62)39(68-10)75-34-20(45-12(3)52)38(76-35-23(57)15(6-47)70-40(29(35)63)73-31-17(8-49)69-37(65)27(61)26(31)60)72-18(9-50)32(34)74-41-30(64)36(24(58)16(7-48)71-41)78-43(42(66)67)4-13(53)19(44-11(2)51)33(77-43)22(56)14(54)5-46/h10,13-41,46-50,53-65H,4-9H2,1-3H3,(H,44,51)(H,45,52)(H,66,67)/t10?,13-,14-,15?,16?,17?,18?,19-,20+,21-,22-,23+,24+,25?,26?,27+,28+,29+,30+,31-,32-,33?,34?,35?,36?,37-,38+,39+,40+,41+,43+/m1/s1
InChI Key:
QLSXTAKLCDGTLR-IDZALIKOSA-N
Properties
Complexity:
1950
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
20
Defined Bond Stereocenter Count:
0
Exact Mass:
1144.402g/mol
Formal Charge:
0
Heavy Atom Count:
78
Hydrogen Bond Acceptor Count:
33
Hydrogen Bond Donor Count:
21
Isotope Atom Count:
0
Molecular Weight:
1145.03g/mol
Monoisotopic Mass:
1144.402g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
561A^2
Undefined Atom Stereocenter Count:
11
Undefined Bond Stereocenter Count:
0
XLogP3:
-12
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