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4-Sulfocalix[4]arene

CAT: 0013-GTR19274579-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274579-01Size:10 mg
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Description
4-Sulfocalixarene (para-Sulfonatocalix[n]arene) is an amyloid-beta 42 (amyloid-beta 42) binding agent, characterized by a Kd value of 5.39 M. It effectively inhibits fibrillation of amyloid-beta peptides and reduces the cytotoxicity of amyloid proteins.
CAS Number
112269-92-8
Smiles
O=S (=O) (O) C=1C=C2C (O) =C (C1) CC3=CC (=CC (=C3O) CC=4C=C (C=C (C4O) CC=5C=C (C=C (C5O) C2) S (=O) (=O) O) S (=O) (=O) O) S (=O) (=O) O
Molecular Formula
C28H24O16S4
Molecular Weight
744.72
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

25,26,27,28-Tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
CAS Number112269-92-8
PubChem CID644084
IUPAC Name25,26,27,28-tetrahydroxypentacyclo[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-5,11,17,23-tetrasulfonic acid
Molecular FormulaC28H24O16S4
Molecular Weight744.7
XLogP1.3
Topological Polar Surface Area332
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count4
Heavy Atom Count48
Formal Charge0
Complexity1310
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
InChI
InChI=1S/C28H24O16S4/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)
InChIKey
JFYBCAFLVNKHHG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 25,26,27,28-Tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
CAS: 112269-92-8
CID: 644084
Formula: C28H24O16S4
MW: 744.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight744.7
XLogP31.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count4
Exact Mass743.99471937
Monoisotopic Mass743.99471937
Topological Polar Surface Area332 Ų
Heavy Atom Count48
Formal Charge0
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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