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CAS 159922-54-0 Neu5Acα(2-3)Galβ MP Glycoside molecular structure lightbox
CAS RN: 159922-54-0

Neu5Acα(2-3)Galβ MP Glycoside

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260313 10mg In stock Shanghai Inquiry
  • Product code: ICTN0791
  • Purity/Analytical Methods: >95.0%(HPLC)
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159922-54-0 / (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Standard CAS: 159922-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159922-54-0
Multi CAS
No
Molecular Formula
C24H35NO15
Molecular Weight
577.500000
Exact Mass
577.200669
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)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)OC3=CC=C(C=C3)OC)CO)O)O
InChI
InChI=1S/C24H35NO15/c1-10(28)25-16-13(29)7-24(23(34)35,39-20(16)17(31)14(30)8-26)40-21-18(32)15(9-27)38-22(19(21)33)37-12-5-3-11(36-2)4-6-12/h3-6,13-22,26-27,29-33H,7-9H2,1-2H3,(H,25,28)(H,34,35)/t13-,14-,15+,16-,17-,18+,19+,20-,21+,22-,24+/m1/s1
InChIKey
AECZUGNGICKBGW-JNFNPIHTSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
9
Molar refractivity
128.82
TPSA
254.16

LogP / Solubility

WLOGP
-3.95
MLOGP
-3.43
XLogP3
-2.7
Consensus LogP
-3.36
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
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)
-9.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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