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CAS 49694-20-4 Xylopentaose molecular structure lightbox
CAS RN: 49694-20-4

Xylopentaose

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8 package records7 with current stock2 grade groups
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Batchno.20250518 10mg In stock Inquiry
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  • Product code: starshine_CAS49694-20-4
  • Purity/Analytical Methods: >99.0%
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49694-20-4 / (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

Standard CAS: 49694-20-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
49694-20-4
Multi CAS
Yes
Molecular Formula
C25H42O21
Molecular Weight
678.600000
Exact Mass
678.221858
InChI
InChI=1S/C25H42O21/c26-1-7(28)13(30)9(2-27)43-23-19(36)15(32)11(4-40-23)45-25-21(38)17(34)12(6-42-25)46-24-20(37)16(33)10(5-41-24)44-22-18(35)14(31)8(29)3-39-22/h1,7-25,27-38H,2-6H2/t7-,8+,9+,10+,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25-/m0/s1
InChIKey
PEYKZRBIPFMGGG-RMQOEOBNSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
21
H-bond donors
12
Molar refractivity
136.49
TPSA
325.83

LogP / Solubility

WLOGP
-8.73
MLOGP
-7.62
XLogP3
-8.6
Consensus LogP
-8.32
Log S (ESOL)
1.98
Class (ESOL)
Highly soluble
Log S (Ali)
1.18
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.21
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)
-13.06

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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