![CAS 58050-17-2 β-D-Glucopyranose, 1-[hydrogen (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/58050-17-2.gif)
CAS RN: 58050-17-2
β-D-Glucopyranose, 1-[hydrogen (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate]
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS58050-17-2
- Purity/Analytical Methods: >99.0%
58050-17-2 / (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
Basic Information
CAS
58050-17-2
Multi CAS
Yes
Molecular Formula
C26H34O9
Molecular Weight
490.500000
Exact Mass
490.220283
InChI
InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1
InChIKey
ZVGODNZUEWDIPM-YXRLTKITSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.38
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
5
Molar refractivity
129.94
TPSA
153.75
LogP / Solubility
WLOGP
1.87
MLOGP
1.68
XLogP3
3.6
Consensus LogP
2.38
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly 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)
-4.39
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
5
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