ChemFOnt: Showing chemical card for {13-acetyl-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-11-yl}oxidanesulfonic acid (CFc000143098)

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

CFc000143098

Molecule Identification

Common Name

{13-acetyl-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-11-yl}oxidanesulfonic acid

Definition

{13-acetyl-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-11-yl}oxidanesulfonic 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. {13-acetyl-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-11-yl}oxidanesulfonic acid is possibly neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{13-acetyl-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-11-yl}oxidanesulfonate	Generator
{13-acetyl-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-11-yl}oxidanesulphonate	Generator
{13-acetyl-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-11-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₂H₂₂NO₉S

Average Molecular Weight

476.48

Monoisotopic Molecular Weight

476.101527466

IUPAC Name

{13-acetyl-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-11-yl}oxidanesulfonic acid

Traditional Name

{13-acetyl-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-11-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CO[C]1C=CC2=CC3=[N](CC(OS(O)(=O)=O)C4=CC5=C(OCO5)C=C34)(CC2=C1OC)C(C)=O

InChI Identifier

InChI=1S/C22H22NO9S/c1-12(24)23-9-16-13(4-5-18(28-2)22(16)29-3)6-17(23)14-7-19-20(31-11-30-19)8-15(14)21(10-23)32-33(25,26)27/h4-8,21H,9-11H2,1-3H3,(H,25,26,27)

InChI Key

DNMMQUDXJOXKMV-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	0.13 g/L	ALOGPS
logP	0.03	ALOGPS
logS	-3.6	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	4	ChemAxon
Refractivity	119.45 m³·mol⁻¹	ChemAxon
Polarizability	46.59 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

HMDB0162690

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 {13-acetyl-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-11-yl}oxidanesulfonic acid (CFc000143098)

MOL for CFc000143098 ({13-acetyl-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-11-yl}oxidanesulfonic acid)

3D MOL for CFc000143098 ({13-acetyl-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-11-yl}oxidanesulfonic acid)

3D SDF for CFc000143098 ({13-acetyl-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-11-yl}oxidanesulfonic acid)

3D-SDF for CFc000143098 ({13-acetyl-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-11-yl}oxidanesulfonic acid)

PDB for CFc000143098 ({13-acetyl-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-11-yl}oxidanesulfonic acid)

3D PDB for CFc000143098 ({13-acetyl-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-11-yl}oxidanesulfonic acid)

SMILES for CFc000143098 ({13-acetyl-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-11-yl}oxidanesulfonic acid)

INCHI for CFc000143098 ({13-acetyl-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-11-yl}oxidanesulfonic acid)

Structure for CFc000143098 ({13-acetyl-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-11-yl}oxidanesulfonic acid)

3D Structure for CFc000143098 ({13-acetyl-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-11-yl}oxidanesulfonic acid)