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CAS 127923-85-7 Sialyl Lewis X-Lactose molecular structure lightbox
CAS RN: 127923-85-7

Sialyl Lewis X-Lactose

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260419 1mg In stock Shanghai Inquiry
  • Product code: ICTS0849
  • Purity/Analytical Methods: >97.0%(HPLC)
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127923-85-7 / (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Standard CAS: 127923-85-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127923-85-7
Multi CAS
No
Molecular Formula
C43H72N2O33
Molecular Weight
1145.000000
Exact Mass
1144.401733
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)NC(=O)C)O)O)O
InChI
InChI=1S/C43H72N2O33/c1-11-23(58)28(63)29(64)39(69-11)75-35-22(45-13(3)53)38(76-36-26(61)18(8-49)70-40(30(36)65)73-32(17(57)7-48)24(59)15(55)5-46)72-20(10-51)33(35)74-41-31(66)37(27(62)19(9-50)71-41)78-43(42(67)68)4-14(54)21(44-12(2)52)34(77-43)25(60)16(56)6-47/h5,11,14-41,47-51,54-66H,4,6-10H2,1-3H3,(H,44,52)(H,45,53)(H,67,68)/t11-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,43-/m0/s1
InChIKey
MIEFTLKRJLOCFD-HTLVECFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
78
Fraction Csp3
0.91
Rotatable bonds
24
H-bond acceptors
32
H-bond donors
21
Molar refractivity
239.33
TPSA
569.01

LogP / Solubility

WLOGP
-13.74
MLOGP
-11.97
XLogP3
-12.3
Consensus LogP
-12.67
Log S (ESOL)
3.3
Class (ESOL)
Highly soluble
Log S (Ali)
0.97
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.42
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)
-19.46

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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