![CAS 57576-33-7 (3aS)-3a,4,5,6,6aβ,7,8,9,9aβ,9bα-Decahydro-8α-(β-D-glucopyranosyloxy)-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/57576-33-7.gif)
CAS RN: 57576-33-7
(3aS)-3a,4,5,6,6aβ,7,8,9,9aβ,9bα-Decahydro-8α-(β-D-glucopyranosyloxy)-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one
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.20260421 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS57576-33-7
- Purity/Analytical Methods: >99.0%
57576-33-7 / 3,6,9-trimethylidene-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Basic Information
CAS
57576-33-7
Multi CAS
Yes
Molecular Formula
C21H28O8
Molecular Weight
408.400000
Exact Mass
408.178418
InChI
InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1
InChIKey
OIOLZODVFMMERF-GHSWTDDMSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
4
Molar refractivity
100.26
TPSA
125.68
LogP / Solubility
WLOGP
-0.19
MLOGP
-0.14
XLogP3
-0.3
Consensus LogP
-0.21
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-5.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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