[email protected]
CAS 149331-75-9 N-acetyl-8-O-(N-acetyl-a-neuraminyl)-neuraminic acid disodium salt molecular structure lightbox
CAS RN: 149331-75-9

N-acetyl-8-O-(N-acetyl-a-neuraminyl)-neuraminic acid disodium salt

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260303 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS149331-75-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

149331-75-9 / disodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R,6S)-5-acetamido-8-carboxylato-1,3,4,6-tetrahydroxy-8-oxooctan-2-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

Standard CAS: 149331-75-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149331-75-9
Multi CAS
No
Molecular Formula
C22H34N2Na2O17
Molecular Weight
644.500000
Exact Mass
644.165286
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](CO)[C@H]([C@@H]([C@@H]([C@H](CC(=O)C(=O)[O-])O)NC(=O)C)O)O)O.[Na+].[Na+]
InChI
InChI=1S/C22H36N2O17.2Na/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25;;/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37);;/q;2*+1/p-2/t9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,21-,22-;;/m1../s1
InChIKey
LBBFNDXALMADSB-MOEQGXPYSA-L

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.77
Rotatable bonds
16
H-bond acceptors
17
H-bond donors
10
Molar refractivity
122.15
TPSA
335.83

LogP / Solubility

WLOGP
-15.52
MLOGP
-13.6
XLogP3
-15.52
Consensus LogP
-14.88
Log S (ESOL)
7
Class (ESOL)
Highly soluble
Log S (Ali)
6.36
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
7.11
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)
-17.67

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
9.5

Customers Also Viewed

Get In Touch

Contact Us