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CAS 1858223-99-0 GlcNAcβ(1-3)[Neu5Acα(2-6)]GalNAc-α-pNP molecular structure lightbox
CAS RN: 1858223-99-0

GlcNAcβ(1-3)[Neu5Acα(2-6)]GalNAc-α-pNP

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 1mg Out of stock 5-7 business days Inquiry
  • Product code: ICTG0378
  • Purity/Analytical Methods: >97.0%(HPLC)
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1858223-99-0 / (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Standard CAS: 1858223-99-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1858223-99-0
Multi CAS
No
Molecular Formula
C33H48N4O21
Molecular Weight
836.700000
Exact Mass
836.281105
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)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O
InChI
InChI=1S/C33H48N4O21/c1-12(40)34-21-17(43)8-33(32(49)50,58-29(21)24(45)18(44)9-38)53-11-20-26(47)28(57-30-22(35-13(2)41)27(48)25(46)19(10-39)55-30)23(36-14(3)42)31(56-20)54-16-6-4-15(5-7-16)37(51)52/h4-7,17-31,38-39,43-48H,8-11H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,49,50)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27+,28+,29+,30-,31-,33+/m0/s1
InChIKey
LQCFVBAMHWMDAT-PQEAEXJMSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
16
H-bond acceptors
20
H-bond donors
12
Molar refractivity
184.75
TPSA
384.96

LogP / Solubility

WLOGP
-5.94
MLOGP
-5.15
XLogP3
-5
Consensus LogP
-5.36
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately 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)
-12.04

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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