ChemFOnt: Showing chemical card for [2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl (CFc000157260)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:49 UTC

Chemfont ID

CFc000157260

Molecule Identification

Common Name

[2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl

Definition

Based on a literature review very few articles have been published on [2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₃₇NO₁₁

Average Molecular Weight

563.599

Monoisotopic Molecular Weight

563.236112436

IUPAC Name

[2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2lambda5-isoquinolin-7-yl](methyl)oxidaniumyl

Traditional Name

[2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydro-1H-2lambda5-isoquinolin-7-yl](methyl)oxidaniumyl

CAS Registry Number

Not Available

SMILES

InChI Identifier

InChI=1S/C28H37NO11/c1-14(30)29(2,3)11-10-16-13-19(31)24(37-4)25(38-5)20(16)18(29)12-15-6-8-17(9-7-15)39-28-23(34)21(32)22(33)26(40-28)27(35)36/h6-9,13,18,21-23,26,28,31-34H,10-12H2,1-5H3,(H,35,36)/q+1

InChI Key

OTWKQZHRVUPRPD-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	152.13 m³·mol⁻¹	ChemAxon
Polarizability	57.07 Å³	ChemAxon
Number of Rings	4	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

HMDB0176852

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-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl (CFc000157260)

MOL for CFc000157260 ([2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl)

3D MOL for CFc000157260 ([2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl)

3D SDF for CFc000157260 ([2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl)

3D-SDF for CFc000157260 ([2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl)

PDB for CFc000157260 ([2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl)

3D PDB for CFc000157260 ([2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl)

SMILES for CFc000157260 ([2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl)

INCHI for CFc000157260 ([2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl)

Structure for CFc000157260 ([2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl)

3D Structure for CFc000157260 ([2-acetyl-1-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methyl)-6-hydroxy-8-methoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl](methyl)oxidaniumyl)