ChemFOnt: Showing chemical card for 3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid (CFc000144834)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:15 UTC

Chemfont ID

CFc000144834

Molecule Identification

Common Name

Definition

3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0,.0,]triaconta-10,19,22,25-tetraen-9-yl}propanoate	Generator
3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoate	Generator

Chemical Formula

C₃₆H₄₉N₇O₁₁

Average Molecular Weight

755.826

Monoisotopic Molecular Weight

755.349005426

IUPAC Name

3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0^{3,7}.0^{12,16}]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1N=C(O)C2CCCN2C(=O)C2CCCN2C(=O)C(CCC(O)=O)N=C(O)C2CCCN2C(=O)CN=C(O)C(CC2=CC=C(O)C=C2)N=C1O

InChI Identifier

InChI=1S/C36H49N7O11/c1-36(2,54)29-33(51)39-23(18-20-9-11-21(44)12-10-20)30(48)37-19-27(45)41-15-3-6-24(41)31(49)38-22(13-14-28(46)47)34(52)43-17-5-8-26(43)35(53)42-16-4-7-25(42)32(50)40-29/h9-12,22-26,29,44,54H,3-8,13-19H2,1-2H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,46,47)

InChI Key

WTWNKGOCHYXMGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary alcohol
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.084 g/L	ALOGPS
logP	0.1	ALOGPS
logP	0.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	269.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	189.73 m³·mol⁻¹	ChemAxon
Polarizability	75.65 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

HMDB0164426

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-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid (CFc000144834)

MOL for CFc000144834 (3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid)

3D MOL for CFc000144834 (3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid)

3D SDF for CFc000144834 (3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid)

3D-SDF for CFc000144834 (3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid)

PDB for CFc000144834 (3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid)

3D PDB for CFc000144834 (3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid)

SMILES for CFc000144834 (3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid)

INCHI for CFc000144834 (3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid)

Structure for CFc000144834 (3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid)

3D Structure for CFc000144834 (3-{11,20,23,26-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-24-(2-hydroxypropan-2-yl)-2,8,17-trioxo-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraen-9-yl}propanoic acid)