CAS RN: 1107646-22-9
Neu5Acα(2-6) N-Glycan 2AB (500pmol/vial)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250212 | 1EA | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTN1073
1107646-22-9 / (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)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-6-(2-carbamoylanilino)-1,2,4-trihydroxyhexan-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-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-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
Neu5Aca(2-6) N-Glycan 2AB | Neu5Aca(2-6)N-Glycan2AB
Basic Information
CAS
1107646-22-9
Multi CAS
No
Molecular Formula
C91H146N8O62
Molecular Weight
2344.100000
Exact Mass
2342.851753
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](CNC7=CC=CC=C7C(=O)N)NC(=O)C)O)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)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/C91H146N8O62/c1-25(108)94-33(13-93-32-10-8-7-9-31(32)79(92)137)52(119)70(38(118)16-102)153-80-49(97-28(4)111)60(127)73(43(21-107)147-80)156-85-69(136)76(157-87-78(66(133)56(123)40(18-104)146-87)159-82-51(99-30(6)113)62(129)72(42(20-106)149-82)155-84-68(135)64(131)58(125)46(152-84)24-144-91(89(140)141)12-35(115)48(96-27(3)110)75(161-91)54(121)37(117)15-101)59(126)44(150-85)22-142-86-77(65(132)55(122)39(17-103)145-86)158-81-50(98-29(5)112)61(128)71(41(19-105)148-81)154-83-67(134)63(130)57(124)45(151-83)23-143-90(88(138)139)11-34(114)47(95-26(2)109)74(160-90)53(120)36(116)14-100/h7-10,33-78,80-87,93,100-107,114-136H,11-24H2,1-6H3,(H2,92,137)(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H,98,112)(H,99,113)(H,138,139)(H,140,141)/t33-,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-,80-,81-,82-,83-,84-,85-,86-,87+,90+,91+/m0/s1
InChIKey
ZYKMDOIZDGGNLK-PZGLNSPQSA-N
Synonyms
Neu5Aca(2-6) N-Glycan 2AB
Neu5Aca(2-6)N-Glycan2AB
Computed Properties
Structural Parameters
Heavy atom count
161
Aromatic heavy atom count
6
Fraction Csp3
0.84
Rotatable bonds
50
H-bond acceptors
61
H-bond donors
41
Molar refractivity
504.89
TPSA
1116.05
LogP / Solubility
WLOGP
-24.85
MLOGP
-21.61
XLogP3
-22.8
Consensus LogP
-23.09
Log S (ESOL)
4.55
Class (ESOL)
Highly soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.27
Class (SILICOS-IT)
Very 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)
-34.66
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
