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CAS 1181834-74-1 N-[(11bR)-8,9,10,11,12,13,14,15-octahydro-4-oxido-2,6-di-9-phenanthrenyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide molecular structure lightbox
CAS RN: 1181834-74-1

N-[(11bR)-8,9,10,11,12,13,14,15-octahydro-4-oxido-2,6-di-9-phenanthrenyldinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251022 100mg In stock Shanghai, Chengdu Inquiry
Batchno.20260205 1g In stock Tianjin Inquiry
Batchno.20260523 250mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250921 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1181834-74-1
  • Purity/Analytical Methods: >99.0%
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1181834-74-1 / 1,1,1-trifluoro-N-[13-oxo-10,16-di(phenanthren-9-yl)-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

(11bR)-1,1,1-Trifluoro-N-(4-oxido-2,6-di(phenanthren-9-yl)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)methanesulfonamide | (11BS)-1,1,1-trifluoro-N-(4-oxido-2,6-di(phenanthren-9-yl)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)methanesulfonamide | 1,1,1-Trifluoro-N-[(11bR)-8,9,10,11,12,13,14,15-octahydro-4-oxido-2,6-di-9-phenanthrenyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl]methanesulfonamide

Standard CAS: 1181834-74-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1181834-74-1
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=CC7=CC=CC=C7C8=CC=CC=C86)NS(=O)(=O)C(F)(F)F)C9=CC1=CC=CC=C1C1=CC=CC=C19
InChI
InChI=1S/C49H37F3NO5PS/c50-49(51,52)60(55,56)53-59(54)57-47-43(41-25-29-13-1-5-17-33(29)37-21-9-11-23-39(37)41)27-31-15-3-7-19-35(31)45(47)46-36-20-8-4-16-32(36)28-44(48(46)58-59)42-26-30-14-2-6-18-34(30)38-22-10-12-24-40(38)42/h1-2,5-6,9-14,17-18,21-28H,3-4,7-8,15-16,19-20H2,(H,53,54)
InChIKey
QUPMIUPRTYYGNN-UHFFFAOYSA-N
Synonyms
(11bR)-1,1,1-Trifluoro-N-(4-oxido-2,6-di(phenanthren-9-yl)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)methanesulfonamide (11BS)-1,1,1-trifluoro-N-(4-oxido-2,6-di(phenanthren-9-yl)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)methanesulfonamide 1,1,1-Trifluoro-N-[(11bR)-8,9,10,11,12,13,14,15-octahydro-4-oxido-2,6-di-9-phenanthrenyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl]methanesulfonamide MFCD33021034 CS-0092913

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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