![CAS 2757287-59-3 N-((11bS)-2,6-Bis(4-methoxyphenyl)-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2757287-59-3.gif)
CAS RN: 2757287-59-3
N-((11bS)-2,6-Bis(4-methoxyphenyl)-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2757287-59-3
- Purity/Analytical Methods: >99.0%
2757287-59-3 / N-[10,16-bis(4-methoxyphenyl)-13-oxo-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide
Basic Information
CAS
2757287-59-3
Multi CAS
No
Molecular Formula
C35F3H25NO7PS
Molecular Weight
691.600000
Exact Mass
691.104145
InChI
InChI=1S/C35H25F3NO7PS/c1-43-25-15-11-21(12-16-25)29-19-23-7-3-5-9-27(23)31-32-28-10-6-4-8-24(28)20-30(22-13-17-26(44-2)18-14-22)34(32)46-47(40,45-33(29)31)39-48(41,42)35(36,37)38/h3-20H,1-2H3,(H,39,40)
InChIKey
TZIBOBXMYZDLOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
32
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
177.84
TPSA
100.16
LogP / Solubility
WLOGP
9.33
MLOGP
8.27
XLogP3
9
Consensus LogP
8.87
Log S (ESOL)
-10.1
Class (ESOL)
Insoluble
Log S (Ali)
-11.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.62
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)
-0.31
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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