CAS RN: 1588516-87-3
3Alaph-Tigloyloxypterokaurene L3
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.20260325 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1588516-87-3
- Purity/Analytical Methods: >99.0%
1588516-87-3 / (1S,4S,5S,6R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Basic Information
CAS
1588516-87-3
Multi CAS
No
Molecular Formula
C25H36O5
Molecular Weight
416.500000
Exact Mass
416.256274
SMILES
C/C=C(\C)/C(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)C(=O)O)CC[C@]34[C@]2(CC[C@H](C3)C(=C)C4)O)C
InChI
InChI=1S/C25H36O5/c1-6-15(2)20(26)30-19-9-10-22(4)18(23(19,5)21(27)28)8-11-24-13-16(3)17(14-24)7-12-25(22,24)29/h6,17-19,29H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6+/t17-,18+,19-,22-,23+,24-,25-/m1/s1
InChIKey
OMEDWFNWWHKRJU-KMRCWPNYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.76
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
113.6
TPSA
83.83
LogP / Solubility
WLOGP
4.64
MLOGP
4.11
XLogP3
4.1
Consensus LogP
4.28
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.58
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)
-1.96
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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