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CAS 49694-21-5 Xylohexaose molecular structure lightbox
CAS RN: 49694-21-5

Xylohexaose

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5 package records5 with current stock3 grade groups
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Batchno.20250209 5mg In stock Shanghai Inquiry
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Batchno.20251019 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS49694-21-5
  • Purity/Analytical Methods: >99.0%
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49694-21-5 / 2-[6-[6-[6-[4,5-dihydroxy-6-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

Standard CAS: 49694-21-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
49694-21-5
Multi CAS
Yes
Molecular Formula
C30H50O25
Molecular Weight
810.700000
Exact Mass
810.264117
InChI
InChI=1S/C30H50O25/c31-7-1-46-26(20(39)13(7)32)52-9-3-48-28(22(41)15(9)34)54-11-5-50-30(24(43)17(11)36)55-12-6-49-29(23(42)18(12)37)53-10-4-47-27(21(40)16(10)35)51-8-2-45-25(44)19(38)14(8)33/h7-44H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25?,26+,27+,28+,29+,30+/m1/s1
InChIKey
FTTUBRHJNAGMKL-HWHAXOAESA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
25
H-bond donors
14
Molar refractivity
163.11
TPSA
384.75

LogP / Solubility

WLOGP
-10.27
MLOGP
-8.96
XLogP3
-10.2
Consensus LogP
-9.81
Log S (ESOL)
2.26
Class (ESOL)
Highly soluble
Log S (Ali)
1.2
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.39
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)
-14.95

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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