CAS RN: 53643-13-3
4-METHYLUMBELLIFERYL-N,N’,N”-TRIACETYL-BETA-CHITOTRIOSIDE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250529 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS53643-13-3
- Purity/Analytical Methods: >99.0%
53643-13-3 / N-[2-[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Basic Information
CAS
53643-13-3
Multi CAS
Yes
Molecular Formula
C34H47N3O18
Molecular Weight
785.700000
Exact Mass
785.285462
InChI
InChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+/m1/s1
InChIKey
BNYGKUQXGBVTRE-JFWBNMEYSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
10
Fraction Csp3
0.65
Rotatable bonds
12
H-bond acceptors
18
H-bond donors
10
Molar refractivity
181.68
TPSA
314.5
LogP / Solubility
WLOGP
-4.64
MLOGP
-4.01
XLogP3
-5.1
Consensus LogP
-4.58
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
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)
-10.81
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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