CAS RN: 28649-59-4
Euphorbiasteroid
Product Availability
Choose a grade to view its available package options.
7 package records1 with current stock2 grade groups
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250429 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS28649-59-4
- Purity/Analytical Methods: >99.0%
28649-59-4 / [(1'R,3'E,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate
Basic Information
CAS
28649-59-4
Multi CAS
No
Molecular Formula
C32H40O8
Molecular Weight
552.700000
Exact Mass
552.272318
SMILES
C[C@H]1C[C@]2(C([C@H]1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)/C=C(/C2=O)\C)CO4)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23?,24?,26?,27-,29?,31?,32+/m0/s1
InChIKey
SDGDWRYYHQOQOJ-GMJGSLTBSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
144.79
TPSA
108.5
LogP / Solubility
WLOGP
4.38
MLOGP
3.9
XLogP3
4.7
Consensus LogP
4.33
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
Customers Also Viewed
-
![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](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
(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
- CAS RN: 28649-60-7
- Product Code: starshine_CAS28649-60-7
- Purity/Analytical method: >99.0%
-
(+)-AEROPLYSININ-1
- CAS RN: 28656-91-9
- Product Code: starshine_CAS28656-91-9
- Purity/Analytical method: >99.0%
-
-
CINOXACIN
- CAS RN: 28657-80-9
- Product Code: starshine_CAS28657-80-9
- Purity/Analytical method: >99.0%
-
-
![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)
