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CAS 37318-31-3 alpha-d-Glucopyranoside, beta-d-fructofuranosyl, octadecanoate molecular structure lightbox
CAS RN: 37318-31-3

alpha-d-Glucopyranoside, beta-d-fructofuranosyl, octadecanoate

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  • Product code: starshine_CAS37318-31-3
  • Purity/Analytical Methods: >99.0%
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37318-31-3 / [(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl] octadecanoate

Standard CAS: 37318-31-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
37318-31-3
Multi CAS
Yes
Molecular Formula
C30H56O12
Molecular Weight
608.800000
Exact Mass
608.377177
InChI
InChI=1S/C18H36O2.C12H22O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h2-17H2,1H3,(H,19,20);4-11,13-20H,1-3H2/t;4-,5-,6-,7-,8+,9-,10+,11-,12+/m.1/s1
InChIKey
ONAIRGOTKJCYEY-XXDXYRHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.97
Rotatable bonds
22
H-bond acceptors
12
H-bond donors
7
Molar refractivity
152.06
TPSA
195.6

LogP / Solubility

WLOGP
1.42
MLOGP
1.3
XLogP3
4.6
Consensus LogP
2.44
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble

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)
-5.43

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
8.5

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