Showing chemical card for 2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid (CFc000162179)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:52:01 UTC

Chemfont ID

CFc000162179

Molecule Identification

Common Name

2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid

Definition

2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

MOL for CFc000162179 (2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid)

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3D MOL for CFc000162179 (2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid)

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3D SDF for CFc000162179 (2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid)

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3D-SDF for CFc000162179 (2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid)

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PDB for CFc000162179 (2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid)

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3D PDB for CFc000162179 (2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid)

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SMILES for CFc000162179 (2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid)

OC(=O)C(=O)C1=C2NCC(OS(O)(=O)=O)C3=CC4=C(OCO4)C(C4=CC=CC=C14)=C23

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INCHI for CFc000162179 (2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid)

InChI=1S/C19H13NO9S/c21-17(19(22)23)15-9-4-2-1-3-8(9)14-13-10(5-11-18(14)28-7-27-11)12(6-20-16(13)15)29-30(24,25)26/h1-5,12,20H,6-7H2,(H,22,23)(H,24,25,26)

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Structure for CFc000162179 (2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid)

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3D Structure for CFc000162179 (2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid)

Synonyms

Value	Source
2-oxo-2-[9-(Sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetate	Generator
2-oxo-2-[9-(Sulphooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetate	Generator
2-oxo-2-[9-(Sulphooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid	Generator

Chemical Formula

C₁₉H₁₃NO₉S

Average Molecular Weight

431.37

Monoisotopic Molecular Weight

431.031102177

IUPAC Name

2-oxo-2-[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid

Traditional Name

oxo[9-(sulfooxy)-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,12,14,16,18-heptaen-13-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(=O)C1=C2NCC(OS(O)(=O)=O)C3=CC4=C(OCO4)C(C4=CC=CC=C14)=C23

InChI Identifier

InChI=1S/C19H13NO9S/c21-17(19(22)23)15-9-4-2-1-3-8(9)14-13-10(5-11-18(14)28-7-27-11)12(6-20-16(13)15)29-30(24,25)26/h1-5,12,20H,6-7H2,(H,22,23)(H,24,25,26)

InChI Key

QWYFCBWWOGTFRV-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	0.14 g/L	ALOGPS
logP	0.64	ALOGPS
logP	0.62	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.63 m³·mol⁻¹	ChemAxon
Polarizability	39.1 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

HMDB0181771

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