![CAS 1773513-29-3 1,1,1-Trifluoro-N-[(11bS)-8,9,10,11,12,13,14,15-octahydro-4-oxido-2,6-diphenyl-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]methanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1773513-29-3.gif)
CAS RN: 1773513-29-3
1,1,1-Trifluoro-N-[(11bS)-8,9,10,11,12,13,14,15-octahydro-4-oxido-2,6-diphenyl-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]methanesulfonamide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1773513-29-3
- Purity/Analytical Methods: >99.0%
1773513-29-3 / sulfane;1,1,1-trifluoro-N-(13-oxo-10,16-diphenyl-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
1773513-29-3
Multi CAS
No
Molecular Formula
C33H31F3NO5PS2
Molecular Weight
673.700000
Exact Mass
673.133337
SMILES
C1CCC2=C3C4=C5CCCCC5=CC(=C4OP(=O)(OC3=C(C=C2C1)C6=CC=CC=C6)NS(=O)(=O)C(F)(F)F)C7=CC=CC=C7.S
InChI
InChI=1S/C33H29F3NO5PS.H2S/c34-33(35,36)44(39,40)37-43(38)41-31-27(21-11-3-1-4-12-21)19-23-15-7-9-17-25(23)29(31)30-26-18-10-8-16-24(26)20-28(32(30)42-43)22-13-5-2-6-14-22;/h1-6,11-14,19-20H,7-10,15-18H2,(H,37,38);1H2
InChIKey
GASPTAXCEWJYRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
173.39
TPSA
81.7
LogP / Solubility
WLOGP
8.88
MLOGP
7.87
XLogP3
8.88
Consensus LogP
8.54
Log S (ESOL)
-9.74
Class (ESOL)
Insoluble
Log S (Ali)
-11.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.89
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)
-0.53
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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