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CAS 174757-71-2 6-SIALYL-N-ACETYLLACTOSAMINE* molecular structure lightbox
CAS RN: 174757-71-2

6-SIALYL-N-ACETYLLACTOSAMINE*

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  • Product code: starshine_CAS174757-71-2
  • Purity/Analytical Methods: >99.0%
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174757-71-2 / (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-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

Standard CAS: 174757-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174757-71-2
Multi CAS
No
Molecular Formula
C25H42N2O19
Molecular Weight
674.600000
Exact Mass
674.238177
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](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O
InChI
InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22?,23-,25+/m0/s1
InChIKey
RPSBVJXBTXEJJG-GRCOFDOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.88
Rotatable bonds
12
H-bond acceptors
18
H-bond donors
13
Molar refractivity
141.65
TPSA
343.95

LogP / Solubility

WLOGP
-8.08
MLOGP
-7.05
XLogP3
-7.8
Consensus LogP
-7.64
Log S (ESOL)
1.86
Class (ESOL)
Highly soluble
Log S (Ali)
0.74
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.22
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)
-12.57

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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