ChemFOnt: Showing chemical card for ({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid (CFc000151219)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:34:17 UTC

Chemfont ID

CFc000151219

Molecule Identification

Common Name

({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid

Definition

({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on ({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0,.0,]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonate	Generator
({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0,.0,]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulphonate	Generator
({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0,.0,]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulphonic acid	Generator
({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonate	Generator
({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulphonate	Generator
({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₁₈H₁₇NO₆S

Average Molecular Weight

375.4

Monoisotopic Molecular Weight

375.077658445

IUPAC Name

({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid

Traditional Name

{12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(COS(O)(=O)=O)C=C3C(NC4=C3C(O)=CC=C4)=C2C=C1

InChI Identifier

InChI=1S/C18H17NO6S/c1-18(2)7-6-11-16-12(15-13(19-16)4-3-5-14(15)20)8-10(17(11)25-18)9-24-26(21,22)23/h3-8,19-20H,9H2,1-2H3,(H,21,22,23)

InChI Key

INEXAZWRRKDWIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
2,2-dimethyl-1-benzopyran
Hydroxyindole
1-benzopyran
Benzopyran
Indole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Heteroaromatic compound
Pyrrole
Organic sulfuric acid or derivatives
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	0.022 g/L	ALOGPS
logP	1.07	ALOGPS
logP	2.98	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.85 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.65 m³·mol⁻¹	ChemAxon
Polarizability	38.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0170811

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 ({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid (CFc000151219)

MOL for CFc000151219 (({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid)

3D MOL for CFc000151219 (({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid)

3D SDF for CFc000151219 (({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid)

3D-SDF for CFc000151219 (({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid)

PDB for CFc000151219 (({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid)

3D PDB for CFc000151219 (({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid)

SMILES for CFc000151219 (({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid)

INCHI for CFc000151219 (({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid)

Structure for CFc000151219 (({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid)

3D Structure for CFc000151219 (({12-hydroxy-5,5-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11(16),12,14-heptaen-8-yl}methoxy)sulfonic acid)