ChemFOnt: Showing chemical card for 3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid (CFc000167791)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:01:59 UTC

Chemfont ID

CFc000167791

Molecule Identification

Common Name

3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid

Definition

Based on a literature review very few articles have been published on 3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoate	Generator
3-{10-[carboxy(sulphooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoate	Generator
3-{10-[carboxy(sulphooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid	Generator
3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoate	Generator
3-{10-[carboxy(sulphooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoate	Generator
3-{10-[carboxy(sulphooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid	Generator

Chemical Formula

C₄₀H₃₈N₄O₂₀S

Average Molecular Weight

926.81

Monoisotopic Molecular Weight

926.180010814

IUPAC Name

3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C-1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=N\C(=C([H])/C5=C(CC(O)=O)C(CCC(O)=O)=C-1N5)\C(CC(O)=O)=C4CCC(O)=O)/C(CCC(O)=O)=C3CC(O)=O)C(CCC(O)=O)=C2C(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C40H38N4O20S/c45-31(46)5-1-16-20(9-35(53)54)27-13-26-19(4-8-34(51)52)38(39(40(59)60)64-65(61,62)63)30(44-26)15-25-18(3-7-33(49)50)22(11-37(57)58)29(43-25)14-28-21(10-36(55)56)17(2-6-32(47)48)24(42-28)12-23(16)41-27/h12-15,39,43-44H,1-11H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)/b23-12-,24-12-,25-15-,26-13-,27-13-,28-14-,29-14-,30-15-

InChI Key

MLHPUJJYRQRFOH-FMHKYKDHSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
logP	2.85	ChemAxon
pKa (Strongest Acidic)	-1.8	ChemAxon
Physiological Charge	-9	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	419.36 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	212.65 m³·mol⁻¹	ChemAxon
Polarizability	91.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0187527

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid (CFc000167791)

MOL for CFc000167791 (3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid)

3D MOL for CFc000167791 (3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid)

3D SDF for CFc000167791 (3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid)

3D-SDF for CFc000167791 (3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid)

PDB for CFc000167791 (3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid)

3D PDB for CFc000167791 (3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid)

SMILES for CFc000167791 (3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid)

INCHI for CFc000167791 (3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid)

Structure for CFc000167791 (3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid)

3D Structure for CFc000167791 (3-{10-[carboxy(sulfooxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoic acid)