![CAS 1620959-59-2 Benzoic acid, 4,4′,4”,4”’-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2,3,13,14-tetrayl)tetrakis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1620959-59-2.gif)
CAS RN: 1620959-59-2
Benzoic acid, 4,4′,4”,4”’-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2,3,13,14-tetrayl)tetrakis-
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260324 | 100mg | In stock | Shanghai, Tianjin | Inquiry | |
| Batchno.20250114 | 1g | In stock | Shanghai, Shenzhen | Inquiry | |
| Batchno.20250111 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20250101 | 50mg / 250mg / 1g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
| Batchno.20260212 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1620959-59-2
- Purity/Analytical Methods: >99.0%
1620959-59-2 / 4-[12,24,25-tris(4-carboxyphenyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]benzoic acid
Basic Information
CAS
1620959-59-2
Multi CAS
No
Molecular Formula
C48H40O14
Molecular Weight
840.800000
Exact Mass
840.241806
SMILES
C1COC2=C(C=C(C(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)OCCOCCOC5=C(C=C(C(=C5)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O)OCCO1
InChI
InChI=1S/C48H40O14/c49-45(50)33-9-1-29(2-10-33)37-25-41-42(26-38(37)30-3-11-34(12-4-30)46(51)52)60-22-18-58-20-24-62-44-28-40(32-7-15-36(16-8-32)48(55)56)39(31-5-13-35(14-6-31)47(53)54)27-43(44)61-23-19-57-17-21-59-41/h1-16,25-28H,17-24H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKey
BNYWIYSTROPLRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
36
Fraction Csp3
0.17
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
4
Molar refractivity
226.08
TPSA
204.58
LogP / Solubility
WLOGP
8.41
MLOGP
7.48
XLogP3
7.6
Consensus LogP
7.83
Log S (ESOL)
-10.25
Class (ESOL)
Insoluble
Log S (Ali)
-12.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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