![CAS 131836-11-8 (2S)-3-[(E)-2-Hydroxyethylidene]-2β-(β-D-glucopyranosyloxy)-2,3-dihydro-5-(methoxycarbonyl)-4H-pyran-4α-acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/131836-11-8.gif)
CAS RN: 131836-11-8
(2S)-3-[(E)-2-Hydroxyethylidene]-2β-(β-D-glucopyranosyloxy)-2,3-dihydro-5-(methoxycarbonyl)-4H-pyran-4α-acetic acid
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.20250802 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS131836-11-8
- Purity/Analytical Methods: >99.0%
131836-11-8 / 2-[(2S,3E,4S)-3-(2-hydroxyethylidene)-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
131836-11-8
Multi CAS
No
Molecular Formula
C17H24O12
Molecular Weight
420.400000
Exact Mass
420.126776
SMILES
COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C17H24O12/c1-26-15(25)9-6-27-16(7(2-3-18)8(9)4-11(20)21)29-17-14(24)13(23)12(22)10(5-19)28-17/h2,6,8,10,12-14,16-19,22-24H,3-5H2,1H3,(H,20,21)/b7-2+/t8-,10+,12+,13-,14+,16-,17-/m0/s1
InChIKey
GXXBBPZLNJMTDC-KPZJISDNSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.65
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
6
Molar refractivity
90.74
TPSA
192.44
LogP / Solubility
WLOGP
-2.77
MLOGP
-2.41
XLogP3
-3.3
Consensus LogP
-2.83
Log S (ESOL)
-0.24
Class (ESOL)
Very soluble
Log S (Ali)
-1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very 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)
-7.25
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
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