ChemFOnt: Showing chemical card for 2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid (CFc000154012)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:38:38 UTC

Chemfont ID

CFc000154012

Molecule Identification

Common Name

2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid

Definition

Based on a literature review very few articles have been published on 2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[10-(Methylamino)-6,15,17-trioxapentacyclo[9.7.0.0,.0,.0,]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetate	Generator
2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetate	Generator

Chemical Formula

C₁₈H₁₃NO₆

Average Molecular Weight

339.303

Monoisotopic Molecular Weight

339.074287143

IUPAC Name

2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0^{2,8}.0^{5,7}.0^{14,18}]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid

Traditional Name

[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0^{2,8}.0^{5,7}.0^{14,18}]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl](oxo)acetic acid

CAS Registry Number

Not Available

SMILES

CNC1=C2C(=CC3=C(OCO3)C2=C2C=CC3OC3C2=C1)C(=O)C(O)=O

InChI Identifier

InChI=1S/C18H13NO6/c1-19-10-4-8-7(2-3-11-16(8)25-11)14-13(10)9(15(20)18(21)22)5-12-17(14)24-6-23-12/h2-5,11,16,19H,6H2,1H3,(H,21,22)

InChI Key

KJLHDLLEWXGHAN-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	0.092 g/L	ALOGPS
logP	1.97	ALOGPS
logP	0.62	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.51	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	88.48 m³·mol⁻¹	ChemAxon
Polarizability	33.37 Å³	ChemAxon
Number of Rings	5	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

HMDB0173604

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-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid (CFc000154012)

MOL for CFc000154012 (2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid)

3D MOL for CFc000154012 (2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid)

3D SDF for CFc000154012 (2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid)

3D-SDF for CFc000154012 (2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid)

PDB for CFc000154012 (2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid)

3D PDB for CFc000154012 (2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid)

SMILES for CFc000154012 (2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid)

INCHI for CFc000154012 (2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid)

Structure for CFc000154012 (2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid)

3D Structure for CFc000154012 (2-[10-(methylamino)-6,15,17-trioxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadeca-1,3,8,10,12,14(18)-hexaen-12-yl]-2-oxoacetic acid)