![CAS 136790-77-7 Benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-[(tetrahydro-2H-pyran-2-yl)oxy]cyclopentyl]hept-5-enoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/136790-77-7.gif)
CAS RN: 136790-77-7
Benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-[(tetrahydro-2H-pyran-2-yl)oxy]cyclopentyl]hept-5-enoate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251102 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS136790-77-7
- Purity/Analytical Methods: >99.0%
136790-77-7 / benzyl (Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
Basic Information
CAS
136790-77-7
Multi CAS
No
Molecular Formula
C32H48F2O6
Molecular Weight
566.700000
Exact Mass
566.341896
SMILES
CCCCC(C(CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OCC2=CC=CC=C2)O)OC3CCCCO3)O)(F)F
InChI
InChI=1S/C32H48F2O6/c1-2-3-20-32(33,34)29(36)19-18-26-25(27(35)22-28(26)40-31-17-11-12-21-38-31)15-9-4-5-10-16-30(37)39-23-24-13-7-6-8-14-24/h4,6-9,13-14,25-29,31,35-36H,2-3,5,10-12,15-23H2,1H3/b9-4+/t25-,26-,27+,28-,29?,31?/m1/s1
InChIKey
CFCWLYLWLHLRAJ-ZBOSGNAGSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
17
H-bond acceptors
6
H-bond donors
2
Molar refractivity
149.63
TPSA
85.22
LogP / Solubility
WLOGP
6.72
MLOGP
5.96
XLogP3
6.5
Consensus LogP
6.39
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-9.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.4
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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