ChemFOnt: Showing chemical card for 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid (CFc000162161)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:59 UTC

Chemfont ID

CFc000162161

Molecule Identification

Common Name

16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid

Definition

Based on a literature review very few articles have been published on 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
16-Hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0,.0,.0,]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylate	Generator
16-Hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylate	Generator

Chemical Formula

C₁₈H₁₃NO₅

Average Molecular Weight

323.304

Monoisotopic Molecular Weight

323.079372523

IUPAC Name

16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid

Traditional Name

16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C2NCCC3=CC4=C(OCO4)C(C4=C1C=C(O)C=C4)=C23

InChI Identifier

InChI=1S/C18H13NO5/c20-9-1-2-10-11(6-9)15(18(21)22)16-13-8(3-4-19-16)5-12-17(14(10)13)24-7-23-12/h1-2,5-6,19-20H,3-4,7H2,(H,21,22)

InChI Key

RSLCHSPXTKCMKY-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	2.94	ALOGPS
logP	3.09	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	1.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.47 m³·mol⁻¹	ChemAxon
Polarizability	32.73 Å³	ChemAxon
Number of Rings	5	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

HMDB0181753

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 16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid (CFc000162161)

MOL for CFc000162161 (16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid)

3D MOL for CFc000162161 (16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid)

3D SDF for CFc000162161 (16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid)

3D-SDF for CFc000162161 (16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid)

PDB for CFc000162161 (16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid)

3D PDB for CFc000162161 (16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid)

SMILES for CFc000162161 (16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid)

INCHI for CFc000162161 (16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid)

Structure for CFc000162161 (16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid)

3D Structure for CFc000162161 (16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylic acid)