![CAS 1227374-65-3 N-[(11bR)-2,6-di-9-anthracenyl-8,9,10,11,12,13,14,15-octahydro-8-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1227374-65-3.gif)
CAS RN: 1227374-65-3
N-[(11bR)-2,6-di-9-anthracenyl-8,9,10,11,12,13,14,15-octahydro-8-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide
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.20250511 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1227374-65-3
- Purity/Analytical Methods: >99.0%
1227374-65-3 / N-[10,16-di(anthracen-9-yl)-13-oxo-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]-1,1,1-trifluoromethanesulfonamide
Basic Information
CAS
1227374-65-3
Multi CAS
No
Molecular Formula
C49H37F3NO5PS
Molecular Weight
839.900000
Exact Mass
839.208216
SMILES
C1CCC2=C3C4=C5CCCCC5=CC(=C4OP(=O)(OC3=C(C=C2C1)C6=C7C=CC=CC7=CC8=CC=CC=C86)NS(=O)(=O)C(F)(F)F)C9=C1C=CC=CC1=CC1=CC=CC=C19
InChI
InChI=1S/C49H37F3NO5PS/c50-49(51,52)60(55,56)53-59(54)57-47-41(43-35-19-7-1-13-29(35)25-30-14-2-8-20-36(30)43)27-33-17-5-11-23-39(33)45(47)46-40-24-12-6-18-34(40)28-42(48(46)58-59)44-37-21-9-3-15-31(37)26-32-16-4-10-22-38(32)44/h1-4,7-10,13-16,19-22,25-28H,5-6,11-12,17-18,23-24H2,(H,53,54)
InChIKey
HNFZRYCMWLGTAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
40
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
233.03
TPSA
81.7
LogP / Solubility
WLOGP
13.38
MLOGP
11.85
XLogP3
14.3
Consensus LogP
13.18
Log S (ESOL)
-13.7
Class (ESOL)
Insoluble
Log S (Ali)
-16.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.7
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)
1.65
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
8
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