![CAS 186600-27-1 Galβ(1-3)[GlcNAcβ(1-6)]GalNAc-α-Thr molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/g0343-jpgcontextbwfzdgvyfhjvb3r8ndu3nzv8aw1hz2uvanblz3xoztyvadu4lzg5mza4mdgxmdi5ndivrzazndmuanbnfgzhzmrkotixyjbjztiynde1yjixzgvkmjc5mwiymzvkogq3ymnimjnmoty5mzcwowi1yje1m2i3ngu4otjmytc.jpeg)
CAS RN: 186600-27-1
Galβ(1-3)[GlcNAcβ(1-6)]GalNAc-α-Thr
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250628 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: ICTG0343
186600-27-1 / (2S,3R)-3-[(2S,3S,4R,5R,6S)-3-acetamido-6-[[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminobutanoic acid
Basic Information
CAS
186600-27-1
Multi CAS
No
Molecular Formula
C26H45N3O18
Molecular Weight
687.600000
Exact Mass
687.269812
SMILES
C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)NC(=O)C)O)O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O)O)NC(=O)C
InChI
InChI=1S/C26H45N3O18/c1-7(13(27)23(40)41)43-25-15(29-9(3)33)22(47-26-21(39)20(38)17(35)11(5-31)45-26)18(36)12(46-25)6-42-24-14(28-8(2)32)19(37)16(34)10(4-30)44-24/h7,10-22,24-26,30-31,34-39H,4-6,27H2,1-3H3,(H,28,32)(H,29,33)(H,40,41)/t7-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22-,24-,25+,26+/m1/s1
InChIKey
YQNQEZMFMBODFK-AFBIBDJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Fraction Csp3
0.88
Rotatable bonds
13
H-bond acceptors
18
H-bond donors
12
Molar refractivity
148.39
TPSA
338.74
LogP / Solubility
WLOGP
-7.46
MLOGP
-6.51
XLogP3
-9
Consensus LogP
-7.66
Log S (ESOL)
1.45
Class (ESOL)
Highly soluble
Log S (Ali)
0.19
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.5
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)
-12.21
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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