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CAS 22416-58-6 Xylotetraose molecular structure lightbox
CAS RN: 22416-58-6

Xylotetraose

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250404 100mg In stock Shanghai Inquiry
Batchno.20250120 10mg In stock Shanghai Inquiry
Batchno.20250525 250mg In stock Shanghai Inquiry
Batchno.20250927 25mg In stock Shanghai Inquiry
Batchno.20260117 50mg In stock Shanghai Inquiry
Batchno.20250713 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS22416-58-6
  • Purity/Analytical Methods: >99.0%
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22416-58-6 / (2R,3R,4R)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,3,5-trihydroxypentanal

Standard CAS: 22416-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22416-58-6
Multi CAS
No
Molecular Formula
C20H34O17
Molecular Weight
546.500000
Exact Mass
546.179600
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H](CO)[C@@H]([C@H](C=O)O)O)O)O)O
InChI
InChI=1S/C20H34O17/c21-1-6(23)11(25)8(2-22)35-19-16(30)13(27)10(4-33-19)37-20-17(31)14(28)9(5-34-20)36-18-15(29)12(26)7(24)3-32-18/h1,6-20,22-31H,2-5H2/t6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16+,17+,18-,19-,20-/m0/s1
InChIKey
JVZHSOSUTPAVII-MESLASACSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.95
Rotatable bonds
10
H-bond acceptors
17
H-bond donors
10
Molar refractivity
111.05
TPSA
274.75

LogP / Solubility

WLOGP
-7.35
MLOGP
-6.43
XLogP3
-7.4
Consensus LogP
-7.06
Log S (ESOL)
2.06
Class (ESOL)
Highly soluble
Log S (Ali)
1.27
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.69
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)
-11.27

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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