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CAS 2706-65-2 N,N’,N”,N”’-Tetraacetylchitotetraose molecular structure lightbox
CAS RN: 2706-65-2

N,N’,N”,N”’-Tetraacetylchitotetraose

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250322 10mg In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: ICTT2910
  • Purity/Analytical Methods: >98.0%(HPLC)
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2706-65-2 / N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1-hydroxy-6-oxohexan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 2706-65-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2706-65-2
Multi CAS
No
Molecular Formula
C32H54N4O21
Molecular Weight
830.800000
Exact Mass
830.328055
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H](C=O)NC(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O)O
InChI
InChI=1S/C32H54N4O21/c1-10(42)33-14(5-37)28(56-31-20(35-12(3)44)26(50)23(47)16(7-39)53-31)29(57-32-21(36-13(4)45)27(51)24(48)17(8-40)54-32)18(9-41)55-30-19(34-11(2)43)25(49)22(46)15(6-38)52-30/h5,14-32,38-41,46-51H,6-9H2,1-4H3,(H,33,42)(H,34,43)(H,35,44)(H,36,45)/t14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-/m0/s1
InChIKey
QWBFSMSGJPCHBW-PNWIGLAMSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.84
Rotatable bonds
18
H-bond acceptors
21
H-bond donors
14
Molar refractivity
181.47
TPSA
391.15

LogP / Solubility

WLOGP
-9.33
MLOGP
-8.14
XLogP3
-8.2
Consensus LogP
-8.56
Log S (ESOL)
2.08
Class (ESOL)
Highly soluble
Log S (Ali)
0.36
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.52
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)
-14.41

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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