![CAS 29278-57-7 3,6,13,16,19-Pentaoxatricyclo[19.2.2.28,11]heptacosa-8,9,10,21,23,24-hexaene-2,7,12,20-tetrone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/29278-57-7.gif)
CAS RN: 29278-57-7
3,6,13,16,19-Pentaoxatricyclo[19.2.2.28,11]heptacosa-8,9,10,21,23,24-hexaene-2,7,12,20-tetrone
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.20250927 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS29278-57-7
- Purity/Analytical Methods: >99.0%
29278-57-7 / 3,6,13,16,19-pentaoxatricyclo[19.2.2.28,11]heptacosa-1(24),8,9,10,21(25),22-hexaene-2,7,12,20-tetrone
Basic Information
CAS
29278-57-7
Multi CAS
Yes
Molecular Formula
C22H20O9
Molecular Weight
428.400000
Exact Mass
428.110732
InChI
InChI=1S/C22H20O9/c23-19-15-1-5-17(6-2-15)21(25)30-13-14-31-22(26)18-7-3-16(4-8-18)20(24)29-12-10-27-9-11-28-19/h1-2,5-6H,3,7,9-14H2
InChIKey
KTQDMLSKIAFKGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
9
Molar refractivity
103.03
TPSA
114.43
LogP / Solubility
WLOGP
1.52
MLOGP
1.36
XLogP3
0.8
Consensus LogP
1.23
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.26
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
10
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- CAS RN: 29284-76-2
- Product Code: starshine_CAS29284-76-2
- Purity/Analytical method: >99.0%
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