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CAS 1125602-44-9 Neu5Acα(2-6) N-Glycan molecular structure lightbox
CAS RN: 1125602-44-9

Neu5Acα(2-6) N-Glycan

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260421 1mg Out of stock 8-10 business days Inquiry
  • Product code: ICTN1065
  • Purity/Analytical Methods: >95.0%(HPLC)
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1125602-44-9 / (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

RefChem:698490 | GlyTouCan:G28968FQ | G28968FQ

Standard CAS: 1125602-44-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1125602-44-9
Multi CAS
Yes
Molecular Formula
C84H138N6O62
Molecular Weight
2224.000000
Exact Mass
2222.783005
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)NC(=O)C)O)CO)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[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O
InChI
InChI=1S/C84H138N6O62/c1-21(100)85-27(9-91)46(111)64(32(110)12-94)144-73-43(88-24(4)103)54(119)67(37(17-99)138-73)147-78-63(128)70(148-80-72(60(125)50(115)34(14-96)137-80)150-75-45(90-26(6)105)56(121)66(36(16-98)140-75)146-77-62(127)58(123)52(117)40(143-77)20-135-84(82(131)132)8-29(107)42(87-23(3)102)69(152-84)48(113)31(109)11-93)53(118)38(141-78)18-133-79-71(59(124)49(114)33(13-95)136-79)149-74-44(89-25(5)104)55(120)65(35(15-97)139-74)145-76-61(126)57(122)51(116)39(142-76)19-134-83(81(129)130)7-28(106)41(86-22(2)101)68(151-83)47(112)30(108)10-92/h9,27-80,92-99,106-128H,7-8,10-20H2,1-6H3,(H,85,100)(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,105)(H,129,130)(H,131,132)/t27-,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+,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,83+,84+/m0/s1
InChIKey
OUUDFCLKLQVGTB-YEUWVLACSA-N
Synonyms
RefChem:698490 GlyTouCan:G28968FQ G28968FQ C84H138N6O62 Q27139859

Computed Properties

Structural Parameters

Heavy atom count
152
Fraction Csp3
0.89
Rotatable bonds
47
H-bond acceptors
60
H-bond donors
39
Molar refractivity
467.5
TPSA
1078

LogP / Solubility

WLOGP
-25.86
MLOGP
-22.52
XLogP3
-24.4
Consensus LogP
-24.26
Log S (ESOL)
5.77
Class (ESOL)
Highly soluble
Log S (Ali)
0.88
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.71
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-34.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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