CAS RN: 157432-87-6
5,11,17,23-Tetra-t-butyl-25,26,27,28-tetrahydroxycalix-4-arene
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.20251110 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS157432-87-6
- Purity/Analytical Methods: >99.0%
157432-87-6 / 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
Basic Information
CAS
157432-87-6
Multi CAS
No
Molecular Formula
C44H56O4
Molecular Weight
648.900000
Exact Mass
648.417860
SMILES
CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)C(C)(C)C)C2)O)C(C)(C)C)C(C)(C)C)O
InChI
InChI=1S/C44H56O4/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45/h17-24,45-48H,13-16H2,1-12H3
InChIKey
NVKLTRSBZLYZHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
24
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
198.45
TPSA
80.92
LogP / Solubility
WLOGP
10.38
MLOGP
9.18
XLogP3
13
Consensus LogP
10.85
Log S (ESOL)
-10.77
Class (ESOL)
Insoluble
Log S (Ali)
-12.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.49
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.69
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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