![CAS 81475-22-1 4-tert-Butylcalix[5]arene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b2221-jpgcontextbwfzdgvyfhjvb3r8ntazotz8aw1hz2uvanblz3xoztkvadbhlzg5mjg4mtaxmdy5mtavqjiymjeuanbnfdgxntiyymyzzdflogvlmjfkytflotjizdg4otdimtg3mde0mjcyngyzzmfkowqxzmq1y2qzmwfizja0n2fjnwu.jpeg)
CAS RN: 81475-22-1
4-tert-Butylcalix[5]arene
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: ICTB2221
- Purity/Analytical Methods: >98.0%(HPLC)
81475-22-1 / 5,11,17,23,29-pentatert-butylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
Basic Information
CAS
81475-22-1
Multi CAS
Yes
Molecular Formula
C55H70O5
Molecular Weight
811.100000
Exact Mass
810.522325
InChI
InChI=1S/C55H70O5/c1-51(2,3)41-21-31-16-33-23-42(52(4,5)6)25-35(47(33)57)18-37-27-44(54(10,11)12)29-39(49(37)59)20-40-30-45(55(13,14)15)28-38(50(40)60)19-36-26-43(53(7,8)9)24-34(48(36)58)17-32(22-41)46(31)56/h21-30,56-60H,16-20H2,1-15H3
InChIKey
HTJNUHSOASZVHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
30
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
5
Molar refractivity
248.06
TPSA
101.15
LogP / Solubility
WLOGP
12.97
MLOGP
11.49
XLogP3
16.2
Consensus LogP
13.55
Log S (ESOL)
-13.41
Class (ESOL)
Insoluble
Log S (Ali)
-15.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.7
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)
1.54
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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