CAS RN: 229644-17-1
4-METHYLUMBELLIFERYL 6-THIO-PALMITATE-B-D-GLUCOPYRANOSIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250523 | 500μg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS229644-17-1
- Purity/Analytical Methods: >99.0%
229644-17-1 / S-[[3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl] hexadecanethioate
Basic Information
CAS
229644-17-1
Multi CAS
No
Molecular Formula
C32H48O8S
Molecular Weight
592.800000
Exact Mass
592.306990
SMILES
CCCCCCCCCCCCCCCC(=O)SCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=CC(=O)O3)C)O)O)O
InChI
InChI=1S/C32H48O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(34)41-21-26-29(35)30(36)31(37)32(40-26)38-23-17-18-24-22(2)19-27(33)39-25(24)20-23/h17-20,26,29-32,35-37H,3-16,21H2,1-2H3/t26-,29-,30+,31-,32-/m1/s1
InChIKey
XCNUAQFXJPMZLU-GEBXWWPGSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
10
Fraction Csp3
0.69
Rotatable bonds
18
H-bond acceptors
9
H-bond donors
3
Molar refractivity
162.31
TPSA
126.43
LogP / Solubility
WLOGP
6.03
MLOGP
5.35
XLogP3
7.1
Consensus LogP
6.16
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-8.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.06
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
6.5
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