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CAS 1239466-15-9 1,1,1-trifluoro-N-[(11bR)-4-oxido-2,6-bis[2,4,6-tris(1-methylethyl)phenyl]dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-Methanesulfonamide molecular structure lightbox
CAS RN: 1239466-15-9

1,1,1-trifluoro-N-[(11bR)-4-oxido-2,6-bis[2,4,6-tris(1-methylethyl)phenyl]dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-Methanesulfonamide

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6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251218 100mg In stock Shanghai Inquiry
Batchno.20250227 1g In stock Shanghai Inquiry
Batchno.20260416 250mg In stock Shanghai Inquiry
Batchno.20260402 25mg In stock Shanghai Inquiry
Batchno.20251126 50mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260215 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1239466-15-9
  • Purity/Analytical Methods: >99.0%
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1239466-15-9 / 1,1,1-trifluoro-N-[13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-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]methanesulfonamide

Standard CAS: 1239466-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239466-15-9
Multi CAS
No
Molecular Formula
C51H57F3NO5PS
Molecular Weight
884.000000
Exact Mass
883.364717
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=C(C=C(C=C7C(C)C)C(C)C)C(C)C)NS(=O)(=O)C(F)(F)F)C(C)C
InChI
InChI=1S/C51H57F3NO5PS/c1-27(2)35-23-39(29(5)6)45(40(24-35)30(7)8)43-21-33-17-13-15-19-37(33)47-48-38-20-16-14-18-34(38)22-44(46-41(31(9)10)25-36(28(3)4)26-42(46)32(11)12)50(48)60-61(56,59-49(43)47)55-62(57,58)51(52,53)54/h13-32H,1-12H3,(H,55,56)
InChIKey
GBBDKGIJXWZDOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
32
Fraction Csp3
0.37
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
1
Molar refractivity
249.27
TPSA
81.7

LogP / Solubility

WLOGP
16.05
MLOGP
14.21
XLogP3
15.8
Consensus LogP
15.35
Log S (ESOL)
-15.16
Class (ESOL)
Insoluble
Log S (Ali)
-18.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.93
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)
3.28

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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