![CAS 2757287-56-0 1,1,1-Trifluoro-N-((11bR)-4-oxido-2,6-bis(4-(trifluoromethyl)phenyl)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)methanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2757287-56-0.gif)
CAS RN: 2757287-56-0
1,1,1-Trifluoro-N-((11bR)-4-oxido-2,6-bis(4-(trifluoromethyl)phenyl)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)methanesulfonamide
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS2757287-56-0
- Purity/Analytical Methods: >99.0%
2757287-56-0 / 1,1,1-trifluoro-N-[13-oxo-10,16-bis[4-(trifluoromethyl)phenyl]-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide
Basic Information
CAS
2757287-56-0
Multi CAS
No
Molecular Formula
C35F9H27NO5PS
Molecular Weight
775.600000
Exact Mass
775.120385
InChI
InChI=1S/C35H27F9NO5PS/c36-33(37,38)23-13-9-19(10-14-23)27-17-21-5-1-3-7-25(21)29-30-26-8-4-2-6-22(26)18-28(20-11-15-24(16-12-20)34(39,40)41)32(30)50-51(46,49-31(27)29)45-52(47,48)35(42,43)44/h9-18H,1-8H2,(H,45,46)
InChIKey
CLAOARZXQCPLTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
24
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
173.01
TPSA
81.7
LogP / Solubility
WLOGP
10.8
MLOGP
9.57
XLogP3
11.1
Consensus LogP
10.49
Log S (ESOL)
-11.53
Class (ESOL)
Insoluble
Log S (Ali)
-13.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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![CAS 2757287-57-1 1,1,1-Trifluoro-N-((11bS)-4-oxido-2,6-bis(4-(trifluoromethyl)phenyl)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)methanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2757287-57-1.gif)
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