CAS RN: 153777-70-9
DOTA derivative
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.20250102 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS153777-70-9
- Purity/Analytical Methods: >99.0%
153777-70-9 / 2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
Basic Information
CAS
153777-70-9
Multi CAS
No
Molecular Formula
C43H50N4O8S4
Molecular Weight
879.100000
Exact Mass
878.251149
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(C(CN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C)S(=O)(=O)C6=CC=C(C=C6)C
InChI
InChI=1S/C43H50N4O8S4/c1-34-10-18-40(19-11-34)56(48,49)44-26-27-45(57(50,51)41-20-12-35(2)13-21-41)30-31-47(59(54,55)43-24-16-37(4)17-25-43)39(32-38-8-6-5-7-9-38)33-46(29-28-44)58(52,53)42-22-14-36(3)15-23-42/h5-25,39H,26-33H2,1-4H3
InChIKey
STNZNCWQNMGRIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
59
Aromatic heavy atom count
30
Fraction Csp3
0.3
Rotatable bonds
10
H-bond acceptors
8
Molar refractivity
228.82
TPSA
149.52
LogP / Solubility
WLOGP
5.61
MLOGP
5.02
XLogP3
6.9
Consensus LogP
5.84
Log S (ESOL)
-8.54
Class (ESOL)
Insoluble
Log S (Ali)
-10.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.23
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)
-4.1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
Customers Also Viewed
-
5-(4-Fluoro-phenyl)-1H-pyrrole-2-carboxylic acid
- CAS RN: 153783-33-6
- Product Code: SSC-063163
-
2,6-Di-tert-butyl-4-(3-Methyl-1-phenyl-5-oxo-4-pyrazolidine)-2,5-cyclohexadiene-1-one
- CAS RN: 153787-33-8
- Product Code: starshine_CAS153787-33-8
- Purity/Analytical method: >99.0%
-
tert-butyl 7-azabicyclo[4.1.0]heptane-7-carboxylate
- CAS RN: 153789-13-0
- Product Code: SSC-063167
-
Carbamic acid, cyclopentyl-, 1,1-dimethylethyl ester (9CI)
- CAS RN: 153789-22-1
- Product Code: SSC-063168
-
-
PRATOSARTAN
- CAS RN: 153804-05-8
- Product Code: starshine_CAS153804-05-8
- Purity/Analytical method: >99.0%
![CAS 153789-13-0 tert-butyl 7-azabicyclo[4.1.0]heptane-7-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/153789-13-0.gif)
