ChemFOnt: Showing chemical card for 6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000146235)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:40 UTC

Chemfont ID

CFc000146235

Molecule Identification

Common Name

6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. 6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is possibly neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₃₀NO₁₀

Average Molecular Weight

528.534

Monoisotopic Molecular Weight

528.18697117

IUPAC Name

6-({10-acetyl-15,16-dimethoxy-10-methyl-10lambda5-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({10-acetyl-15,16-dimethoxy-10-methyl-10lambda5-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C3C(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=CC3=CC3=C2C(CC[N]3(C)C(C)=O)=C1

InChI Identifier

InChI=1S/C27H30NO10/c1-12(29)28(2)9-8-14-11-17(35-3)24(36-4)20-18(14)15(28)10-13-6-5-7-16(19(13)20)37-27-23(32)21(30)22(31)25(38-27)26(33)34/h5-7,10-11,21-23,25,27,30-32H,8-9H2,1-4H3,(H,33,34)

InChI Key

RQUHGNGOOMNZHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Phenolic glycoside
Benzoquinoline
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Quinoline
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Benzenoid
Pyran
Oxane
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
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	0.07 g/L	ALOGPS
logP	0.88	ALOGPS
logS	-3.9	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.86 m³·mol⁻¹	ChemAxon
Polarizability	52.54 Å³	ChemAxon
Number of Rings	5	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

HMDB0165827

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-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000146235)

MOL for CFc000146235 (6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000146235 (6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000146235 (6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000146235 (6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000146235 (6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000146235 (6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000146235 (6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000146235 (6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000146235 (6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000146235 (6-({10-acetyl-15,16-dimethoxy-10-methyl-10λ⁵-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9(17),13,15-heptaen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)