![CAS 28649-60-7 (1aR,2E,4aR,6S,7S,7aR,8S,9R,11aS)-1a,4a,5,6,7,7a,8,10,11,11a-Decahydro-4a,7,8-trihydroxy-1,1,3,6-tetramethylspiro[9H-cyclopenta[a]cyclopropa[f]cycloundecene-9,2′-oxiran]-4(1H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/28649-60-7.gif)
CAS RN: 28649-60-7
(1aR,2E,4aR,6S,7S,7aR,8S,9R,11aS)-1a,4a,5,6,7,7a,8,10,11,11a-Decahydro-4a,7,8-trihydroxy-1,1,3,6-tetramethylspiro[9H-cyclopenta[a]cyclopropa[f]cycloundecene-9,2′-oxiran]-4(1H)-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250706 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS28649-60-7
- Purity/Analytical Methods: >99.0%
28649-60-7 / 1',11',13'-trihydroxy-3',6',6',14'-tetramethylspiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-2'-one
Basic Information
CAS
28649-60-7
Multi CAS
Yes
Molecular Formula
C20H30O5
Molecular Weight
350.400000
Exact Mass
350.209324
InChI
InChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3
InChIKey
VEFQDSXSELSHMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.85
H-bond acceptors
5
H-bond donors
3
Molar refractivity
91.68
TPSA
90.29
LogP / Solubility
WLOGP
1.45
MLOGP
1.29
XLogP3
1.4
Consensus LogP
1.38
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-3.83
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
9.5
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