ChemFOnt: Showing chemical card for 2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid (CFc000149826)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:00 UTC

Chemfont ID

CFc000149826

Molecule Identification

Common Name

2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid

Definition

2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Based on a literature review very few articles have been published on 2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2',4,4',5,5'-Pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylate	Generator
2',4,4',5,5'-Pentahydroxy-10,10'-dioxo-7'-[(sulphooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylate	Generator
2',4,4',5,5'-Pentahydroxy-10,10'-dioxo-7'-[(sulphooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid	Generator

Chemical Formula

C₃₀H₂₀O₁₃S

Average Molecular Weight

620.54

Monoisotopic Molecular Weight

620.062461878

IUPAC Name

2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid

Traditional Name

2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H-[9,9'-bianthracene]-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC(O)=C2)C(=O)C2=C1C=C(COS(O)(=O)=O)C=C2O

InChI Identifier

InChI=1S/C30H20O13S/c31-13-8-17-23(15-4-11(10-43-44(40,41)42)5-19(33)25(15)29(37)27(17)21(35)9-13)22-14-2-1-3-18(32)24(14)28(36)26-16(22)6-12(30(38)39)7-20(26)34/h1-9,22-23,31-35H,10H2,(H,38,39)(H,40,41,42)

InChI Key

RDLAMYYUOVETMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.075 g/L	ALOGPS
logP	2.27	ALOGPS
logP	6.35	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	236.19 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	152.69 m³·mol⁻¹	ChemAxon
Polarizability	57.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0169418

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 2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid (CFc000149826)

MOL for CFc000149826 (2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid)

3D MOL for CFc000149826 (2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid)

3D SDF for CFc000149826 (2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid)

3D-SDF for CFc000149826 (2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid)

PDB for CFc000149826 (2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid)

3D PDB for CFc000149826 (2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid)

SMILES for CFc000149826 (2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid)

INCHI for CFc000149826 (2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid)

Structure for CFc000149826 (2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid)

3D Structure for CFc000149826 (2',4,4',5,5'-pentahydroxy-10,10'-dioxo-7'-[(sulfooxy)methyl]-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acid)