ChemFOnt: Showing chemical card for {4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid (CFc000153199)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:37:23 UTC

Chemfont ID

CFc000153199

Molecule Identification

Common Name

{4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid

Definition

{4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on {4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonate	Generator
{4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulphonate	Generator
{4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₂H₂₄O₁₅S

Average Molecular Weight

680.59

Monoisotopic Molecular Weight

680.083591247

IUPAC Name

{4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid

Traditional Name

{4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C2=C(C(O)=C1)C(=O)C1=C(O)C=C(C)C(O)=C1C2OS(O)(=O)=O)C1=C(OC)C=C(O)C2=C1C(=O)C1=C(O)C(C)=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C32H24O15S/c1-9-5-11(33)19-25(27(9)37)31(41)23-17(29(19)39)13(35)7-15(45-3)21(23)22-16(46-4)8-14(36)18-24(22)32(47-48(42,43)44)26-20(30(18)40)12(34)6-10(2)28(26)38/h5-8,32-38H,1-4H3,(H,42,43,44)

InChI Key

NZDLTVIQEDZMAM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Biphenol
Aryl ketone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Polyol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.28 g/L	ALOGPS
logP	2.76	ALOGPS
logP	7.26	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	254.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	166.79 m³·mol⁻¹	ChemAxon
Polarizability	62.93 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

HMDB0172791

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 {4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid (CFc000153199)

MOL for CFc000153199 ({4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid)

3D MOL for CFc000153199 ({4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid)

3D SDF for CFc000153199 ({4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid)

3D-SDF for CFc000153199 ({4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid)

PDB for CFc000153199 ({4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid)

3D PDB for CFc000153199 ({4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid)

SMILES for CFc000153199 ({4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid)

INCHI for CFc000153199 ({4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid)

Structure for CFc000153199 ({4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid)

3D Structure for CFc000153199 ({4,4',5,5',8,8'-hexahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9',10,10'-trioxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-9-yl}oxidanesulfonic acid)