![CAS 64003-55-0 ALPHA-NEU5AC-[2->6]-BETA-GAL-[1->4]-BETA-GLCNAC-[1->3]-BETA-GAL-[1->4]-GLC SODIUM SALT molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/64003-55-0.gif)
CAS RN: 64003-55-0
ALPHA-NEU5AC-[2->6]-BETA-GAL-[1->4]-BETA-GLCNAC-[1->3]-BETA-GAL-[1->4]-GLC SODIUM SALT
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS64003-55-0
- Purity/Analytical Methods: >99.0%
64003-55-0 / (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-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
Basic Information
CAS
64003-55-0
Multi CAS
Yes
Molecular Formula
C37H62N2O29
Molecular Weight
998.900000
Exact Mass
998.343824
InChI
InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,37+/m0/s1
InChIKey
SXMGGNXBTZBGLU-JRZQLMJNSA-N
Computed Properties
Structural Parameters
Heavy atom count
68
Fraction Csp3
0.92
Rotatable bonds
18
H-bond acceptors
28
H-bond donors
19
Molar refractivity
206.92
TPSA
502.25
LogP / Solubility
WLOGP
-12.43
MLOGP
-10.84
XLogP3
-11.5
Consensus LogP
-11.59
Log S (ESOL)
2.99
Class (ESOL)
Highly soluble
Log S (Ali)
1.22
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.01
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)
-17.64
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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