ChemFOnt: Showing chemical card for 5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid (CFc000153133)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:37:17 UTC

Chemfont ID

CFc000153133

Molecule Identification

Common Name

5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

Definition

Based on a literature review very few articles have been published on 5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylate	Generator

Chemical Formula

C₄₄H₃₆O₂₄

Average Molecular Weight

948.748

Monoisotopic Molecular Weight

948.159652039

IUPAC Name

Traditional Name

5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3C2C3=C(C(O)=CC=C3)C(=O)C3=C2C=C(C=C3O)C(O)=O)C(OC(=O)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C44H36O24/c45-11-22-29(49)33(53)37(66-41(62)42(63)68-43-35(55)32(52)34(54)36(67-43)40(60)61)44(65-22)64-21-6-2-4-15-24(17-8-13(39(58)59)10-20(48)27(17)31(51)28(15)21)23-14-3-1-5-18(46)25(14)30(50)26-16(23)7-12(38(56)57)9-19(26)47/h1-10,22-24,29,32-37,43-49,52-55H,11H2,(H,56,57)(H,58,59)(H,60,61)

InChI Key

ZXEVVZLYWJHART-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	1.65	ALOGPS
logP	3.03	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	408.4 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	216.54 m³·mol⁻¹	ChemAxon
Polarizability	86.46 Å³	ChemAxon
Number of Rings	8	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

HMDB0172725

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 5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid (CFc000153133)

MOL for CFc000153133 (5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D MOL for CFc000153133 (5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D SDF for CFc000153133 (5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D-SDF for CFc000153133 (5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

PDB for CFc000153133 (5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D PDB for CFc000153133 (5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

SMILES for CFc000153133 (5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

INCHI for CFc000153133 (5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

Structure for CFc000153133 (5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D Structure for CFc000153133 (5-{[3-({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxoacetyl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)