ChemFOnt: Showing chemical card for 6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000143066)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:14 UTC

Chemfont ID

CFc000143066

Molecule Identification

Common Name

6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as dihydroisoquinolines. These are isoquinoline derivatives where exactly two carbon atoms joined by an aromatic bond are linked with a hydrogen atom each, resulting in a CC single bond. 6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₈H₃₈N₂O₉

Average Molecular Weight

546.617

Monoisotopic Molecular Weight

546.257730812

IUPAC Name

6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC12CCCN3CCC4(C(CC1)N(C(C)=O)C1=C4C=CC(OC)=C1OC1OC(C(O)C(O)C1O)C(O)=O)C23

InChI Identifier

InChI=1S/C28H38N2O9/c1-4-27-9-5-12-29-13-11-28(26(27)29)15-6-7-16(37-3)22(18(15)30(14(2)31)17(28)8-10-27)38-25-21(34)19(32)20(33)23(39-25)24(35)36/h6-7,17,19-21,23,25-26,32-34H,4-5,8-13H2,1-3H3,(H,35,36)

InChI Key

BYCSMWMKKVYPLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroisoquinolines. These are isoquinoline derivatives where exactly two carbon atoms joined by an aromatic bond are linked with a hydrogen atom each, resulting in a CC single bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydroisoquinolines

Sub Class

Not Available

Direct Parent

Dihydroisoquinolines

Alternative Parents

Substituents

Dihydroisoquinoline
Benzodioxole
Benzenoid
N-acylimine
Acetal
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Oxacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen 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	3.43 g/L	ALOGPS
logP	1.37	ALOGPS
logP	-2.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	9.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.26 m³·mol⁻¹	ChemAxon
Polarizability	56.64 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0162658

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-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000143066)

MOL for CFc000143066 (6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000143066 (6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000143066 (6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000143066 (6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000143066 (6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000143066 (6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000143066 (6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000143066 (6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000143066 (6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000143066 (6-({8-acetyl-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)