CAS RN: 156993-29-2
Wedeliatrilolactone A
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.20251109 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS156993-29-2
- Purity/Analytical Methods: >99.0%
156993-29-2 / [(3aR,4R,4aS,5R,8R,8aR,9S,9aR)-8,9-diacetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
Basic Information
CAS
156993-29-2
Multi CAS
No
Molecular Formula
C23H32O9
Molecular Weight
452.500000
Exact Mass
452.204633
SMILES
CC(C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H]([C@@]3([C@@H]1[C@](CC[C@H]3OC(=O)C)(C)O)C)OC(=O)C)OC(=O)C2=C
InChI
InChI=1S/C23H32O9/c1-10(2)20(26)31-16-15-11(3)21(27)32-17(15)19(30-13(5)25)23(7)14(29-12(4)24)8-9-22(6,28)18(16)23/h10,14-19,28H,3,8-9H2,1-2,4-7H3/t14-,15-,16-,17-,18+,19-,22-,23+/m1/s1
InChIKey
KVHFFLLKCQPXDW-ZVSMCMQZSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.74
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
109.79
TPSA
125.43
LogP / Solubility
WLOGP
1.7
MLOGP
1.52
XLogP3
2.3
Consensus LogP
1.84
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly 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)
-4.28
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
6.5
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