ChemFOnt: Showing chemical card for [(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid (CFc000141914)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:31 UTC

Chemfont ID

CFc000141914

Molecule Identification

Common Name

[(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid

Definition

[(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Based on a literature review a significant number of articles have been published on [(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(5,9-Dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonate	Generator
[(5,9-Dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulphonate	Generator
[(5,9-Dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₂₀H₁₉NO₉S

Average Molecular Weight

449.43

Monoisotopic Molecular Weight

449.07805237

IUPAC Name

[(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid

Traditional Name

(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-1-oxa-11-azatetracen-2-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(COS(O)(=O)=O)O3)C(O)=C1C2=O

InChI Identifier

InChI=1S/C20H19NO9S/c1-20(9-29-31(25,26)27)7-6-10-14(30-20)8-12-15(17(10)23)18(24)11-4-5-13(22)19(28-3)16(11)21(12)2/h4-8,22-23H,9H2,1-3H3,(H,25,26,27)

InChI Key

OSYDROXMEIUOSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Chromenopyridine
Dihydroquinolone
Benzopyran
Dihydroquinoline
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyridine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous acid
Vinylogous amide
Oxacycle
Ether
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
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	0.42 g/L	ALOGPS
logP	1.15	ALOGPS
logP	2.92	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.31 m³·mol⁻¹	ChemAxon
Polarizability	43.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0161506

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 [(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid (CFc000141914)

MOL for CFc000141914 ([(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000141914 ([(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000141914 ([(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000141914 ([(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid)

PDB for CFc000141914 ([(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000141914 ([(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid)

SMILES for CFc000141914 ([(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid)

INCHI for CFc000141914 ([(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid)

Structure for CFc000141914 ([(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000141914 ([(5,9-dihydroxy-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-2-yl)methoxy]sulfonic acid)