ChemFOnt: Showing chemical card for (2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid (CFc000143065)

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

CFc000143065

Molecule Identification

Common Name

(2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid

Definition

(2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. Based on a literature review very few articles have been published on (2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0,.0,.0,]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonate	Generator
(2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0,.0,.0,]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulphonate	Generator
(2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0,.0,.0,]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulphonic acid	Generator
(2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonate	Generator
(2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulphonate	Generator
(2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulphonic acid	Generator

Chemical Formula

C₂₃H₃₂N₂O₇S

Average Molecular Weight

480.58

Monoisotopic Molecular Weight

480.193022552

IUPAC Name

(2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid

Traditional Name

2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCC12CCCN3CCC4(C(CC1)N(C(=O)COS(O)(=O)=O)C1=C4C=CC(OC)=C1OC)C23

InChI Identifier

InChI=1S/C23H32N2O7S/c1-4-22-9-5-12-24-13-11-23(21(22)24)15-6-7-16(30-2)20(31-3)19(15)25(17(23)8-10-22)18(26)14-32-33(27,28)29/h6-7,17,21H,4-5,8-14H2,1-3H3,(H,27,28,29)

InChI Key

NOVDXHQZCDOMNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidospermatan-type alkaloids

Sub Class

Not Available

Direct Parent

Aspidospermatan-type alkaloids

Alternative Parents

Substituents

Aspidosperma alkaloid
Plumeran-type alkaloid
Carbazole
Quinolidine
Indole or derivatives
Indolizidine
Anisole
Alkyl aryl ether
Aralkylamine
Piperidine
Benzenoid
Sulfuric acid ester
Alkyl sulfate
N-alkylpyrrolidine
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Pyrrolidine
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organonitrogen 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	0.084 g/L	ALOGPS
logP	1.16	ALOGPS
logP	0.39	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	9.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.43 m³·mol⁻¹	ChemAxon
Polarizability	51.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0162657

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-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid (CFc000143065)

MOL for CFc000143065 ((2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid)

3D MOL for CFc000143065 ((2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid)

3D SDF for CFc000143065 ((2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid)

3D-SDF for CFc000143065 ((2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid)

PDB for CFc000143065 ((2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid)

3D PDB for CFc000143065 ((2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid)

SMILES for CFc000143065 ((2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid)

INCHI for CFc000143065 ((2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid)

Structure for CFc000143065 ((2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid)

3D Structure for CFc000143065 ((2-{12-ethyl-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl}-2-oxoethoxy)sulfonic acid)