[email protected]
CAS 96425-83-1 N-Acetylneuraminic Acid Tetramer alpha(2-8), ≥95%(LC) molecular structure lightbox
CAS RN: 96425-83-1

N-Acetylneuraminic Acid Tetramer alpha(2-8), ≥95%(LC)

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260112 1mg Out of stock 15 business days Inquiry
  • Product code: LINN918458
GET A QUOTE

96425-83-1 / 5-acetamido-6-[2-[5-acetamido-6-[2-[5-acetamido-6-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

Standard CAS: 96425-83-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96425-83-1
Multi CAS
Yes
Molecular Formula
C44H70N4O33
Molecular Weight
1183.000000
Exact Mass
1182.392231
InChI
InChI=1S/C44H70N4O33/c1-13(53)45-25-17(57)5-41(74,37(66)67)78-34(25)30(63)22(10-50)75-43(39(70)71)7-19(59)27(47-15(3)55)36(80-43)32(65)24(12-52)77-44(40(72)73)8-20(60)28(48-16(4)56)35(81-44)31(64)23(11-51)76-42(38(68)69)6-18(58)26(46-14(2)54)33(79-42)29(62)21(61)9-49/h17-36,49-52,57-65,74H,5-12H2,1-4H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,66,67)(H,68,69)(H,70,71)(H,72,73)
InChIKey
RWZBMCWKLLJHAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
81
Fraction Csp3
0.82
Rotatable bonds
26
H-bond acceptors
29
H-bond donors
22
Molar refractivity
249.09
TPSA
613.43

LogP / Solubility

WLOGP
-12.35
MLOGP
-10.75
XLogP3
-10.9
Consensus LogP
-11.33
Log S (ESOL)
2.32
Class (ESOL)
Highly soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.22
Class (SILICOS-IT)
Very 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)
-18.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

Customers Also Viewed

Get In Touch

Contact Us