CAS RN: 60539-23-3
Oleoside 11-methyl ester, Analytical reference
Product Availability
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4 package records0 with current stock1 grade group
- Product code: LINO889739
60539-23-3 / 2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid
Basic Information
CAS
60539-23-3
Multi CAS
Yes
Molecular Formula
C17H24O11
Molecular Weight
404.400000
Exact Mass
404.131862
InChI
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3+/t8-,10+,12+,13-,14+,16-,17-/m0/s1
InChIKey
XSCVKBFEPYGZSL-JYVCFIOWSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.65
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
5
Molar refractivity
89.32
TPSA
172.21
LogP / Solubility
WLOGP
-1.75
MLOGP
-1.51
XLogP3
-2
Consensus LogP
-1.75
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
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)
-6.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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