![CAS 151657-13-5 4-SULFOCALIX[4]ARENE SODIUM SALT molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/151657-13-5.gif)
CAS RN: 151657-13-5
4-SULFOCALIX[4]ARENE SODIUM SALT
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251207 | 100mg / 500mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS151657-13-5
- Purity/Analytical Methods: >99.0%
151657-13-5 / sodium 25,26,27,28-tetrahydroxy-11,17,23-trisulfopentacyclo[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-5-sulfonate
Basic Information
CAS
151657-13-5
Multi CAS
No
Molecular Formula
C28H23NaO16S4
Molecular Weight
766.700000
Exact Mass
765.976664
SMILES
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)[O-])O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+]
InChI
InChI=1S/C28H24O16S4.Na/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35;/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);/q;+1/p-1
InChIKey
GZPNIEYNWYONCE-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
13
H-bond donors
7
Molar refractivity
161.06
TPSA
301.23
LogP / Solubility
WLOGP
-1.17
MLOGP
-0.96
XLogP3
-1.17
Consensus LogP
-1.1
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.23
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
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 (100%): 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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