ChemFOnt: Showing chemical card for (2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid (CFc000143100)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:17 UTC

Chemfont ID

CFc000143100

Molecule Identification

Common Name

(2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid

Definition

(2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic 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. Based on a literature review very few articles have been published on (2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-{16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonate	Generator
(2-{16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulphonate	Generator
(2-{16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulphonic acid	Generator
(2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonate	Generator
(2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulphonate	Generator
(2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulphonic acid	Generator

Chemical Formula

C₂₂H₂₂NO₉S

Average Molecular Weight

476.48

Monoisotopic Molecular Weight

476.101527466

IUPAC Name

(2-{16,17-dimethoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid

Traditional Name

2-{16,17-dimethoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CO[C]1C=CC2=CC3=[N](CCC4=CC5=C(OCO5)C=C34)(CC2=C1OC)C(=O)COS(O)(=O)=O

InChI Identifier

InChI=1S/C22H22NO9S/c1-28-18-4-3-13-7-17-15-9-20-19(30-12-31-20)8-14(15)5-6-23(17,10-16(13)22(18)29-2)21(24)11-32-33(25,26)27/h3-4,7-9H,5-6,10-12H2,1-2H3,(H,25,26,27)

InChI Key

SLRPCJCKLUXAGG-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
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
N-acylimine
Propargyl-type 1,3-dipolar organic compound
Azacycle
Oxacycle
Acetal
Carboxylic acid derivative
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
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	0.1 g/L	ALOGPS
logP	0.29	ALOGPS
logS	-3.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	127.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.94 m³·mol⁻¹	ChemAxon
Polarizability	47.39 Å³	ChemAxon
Number of Rings	5	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

HMDB0162692

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-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid (CFc000143100)

MOL for CFc000143100 ((2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid)

3D MOL for CFc000143100 ((2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid)

3D SDF for CFc000143100 ((2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid)

3D-SDF for CFc000143100 ((2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid)

PDB for CFc000143100 ((2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid)

3D PDB for CFc000143100 ((2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid)

SMILES for CFc000143100 ((2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid)

INCHI for CFc000143100 ((2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid)

Structure for CFc000143100 ((2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid)

3D Structure for CFc000143100 ((2-{16,17-dimethoxy-5,7-dioxa-13λ⁵-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),2,4(8),9,15,18,20-heptaen-13-yl}-2-oxoethoxy)sulfonic acid)