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NA2F N-Glycan

CAT: 0926-ON10170-01Size: 10 µgDry Ice: NoHazardous: No
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CAT#:0926-ON10170-01Size:10 µg
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CAS Number
1309851-94-2
Synonyms
(Gal) 2 (GlcNAc) 2 (Man) 3 (GlcNAc) 2Fuc; FA2G2 N-Glycan; Asialo, galactosylated, fucosylated, bi-antennary N-linked glycan
MDL Number
MFCD01865617
Molecular Formula
C68H114N4O50
Molecular Weight
1,787.63 g/mol
Controlled
No

Chemical Information

N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CAS Number1309851-94-2
PubChem CID178343956
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
Molecular FormulaC68H114N4O50
Molecular Weight1787.6
XLogP-19.5
Topological Polar Surface Area846
Hydrogen Bond Donor Count31
Hydrogen Bond Acceptor Count50
Rotatable Bond Count35
Heavy Atom Count122
Formal Charge0
Complexity3270
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)NC(=O)C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O)O
InChI
InChI=1S/C68H114N4O50/c1-16-34(86)44(96)49(101)63(107-16)105-14-22(85)53(35(87)21(6-73)69-17(2)81)116-60-31(70-18(3)82)41(93)56(29(13-80)112-60)119-66-52(104)57(120-68-59(48(100)39(91)26(10-77)111-68)122-62-33(72-20(5)84)43(95)55(28(12-79)114-62)118-65-51(103)46(98)37(89)24(8-75)109-65)40(92)30(115-66)15-106-67-58(47(99)38(90)25(9-76)110-67)121-61-32(71-19(4)83)42(94)54(27(11-78)113-61)117-64-50(102)45(97)36(88)23(7-74)108-64/h6,16,21-68,74-80,85-104H,7-15H2,1-5H3,(H,69,81)(H,70,82)(H,71,83)(H,72,84)/t16-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1
InChIKey
RSHPVGDNLRQFMQ-UUZJWVLKSA-N
Chemical Structure
2D Structure
2D structure of N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CAS: 1309851-94-2
CID: 178343956
Formula: C68H114N4O50
MW: 1787.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1787.6
XLogP3-19.5
Hydrogen Bond Donor Count31
Hydrogen Bond Acceptor Count50
Rotatable Bond Count35
Exact Mass1786.6500806
Monoisotopic Mass1786.6500806
Topological Polar Surface Area846 Ų
Heavy Atom Count122
Formal Charge0
Complexity3270
Isotope Atom Count0
Defined Atom Stereocenter Count49
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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