ChemFOnt: Showing chemical card for 6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000157573)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:18 UTC

Chemfont ID

CFc000157573

Molecule Identification

Common Name

6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is possibly neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₃₈NO₁₂

Average Molecular Weight

568.596

Monoisotopic Molecular Weight

568.239400668

IUPAC Name

6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2lambda5-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2lambda5-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1CC(O)(CC2C3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C(OC)C=C3CC[N]2(C)C(C)=O)CCC1=O

InChI Identifier

InChI=1S/C27H38NO12/c1-13(29)28(2)8-6-14-9-18(37-3)19(39-26-23(33)21(31)22(32)24(40-26)25(34)35)10-15(14)16(28)11-27(36)7-5-17(30)20(12-27)38-4/h9-10,16,20-24,26,31-33,36H,5-8,11-12H2,1-4H3,(H,34,35)

InChI Key

LLWSZDJCYLSQAE-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	0.45 g/L	ALOGPS
logP	-0.9	ALOGPS
logS	-3.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.91 m³·mol⁻¹	ChemAxon
Polarizability	57.53 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

HMDB0177165

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 6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000157573)

MOL for CFc000157573 (6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000157573 (6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000157573 (6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000157573 (6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000157573 (6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000157573 (6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000157573 (6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000157573 (6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000157573 (6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000157573 (6-({2-acetyl-1-[(1-hydroxy-3-methoxy-4-oxocyclohexyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)