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CAS 9041-22-9 beta-D-Glucan molecular structure lightbox
CAS RN: 9041-22-9

beta-D-Glucan

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  • Product code: starshine_CAS9041-22-9
  • Purity/Analytical Methods: >99.0%
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9041-22-9 / (2S,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 9041-22-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
9041-22-9
Multi CAS
Yes
Molecular Formula
C18H32O16
Molecular Weight
504.400000
Exact Mass
504.169035
InChI
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15?,16+,17+,18+/m1/s1
InChIKey
FYGDTMLNYKFZSV-URKRLVJHSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
11
Molar refractivity
101.25
TPSA
268.68

LogP / Solubility

WLOGP
-7.57
MLOGP
-6.63
XLogP3
-6.9
Consensus LogP
-7.03
Log S (ESOL)
2.27
Class (ESOL)
Highly soluble
Log S (Ali)
1.77
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.51
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)
-11.17

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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