ChemFOnt: Showing chemical card for {3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid (CFc000164980)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:02 UTC

Chemfont ID

CFc000164980

Molecule Identification

Common Name

{3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid

Definition

{3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on {3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonate	Generator
{3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulphonate	Generator
{3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulphonic acid	Generator

Chemical Formula

C₄₀H₅₈O₈S

Average Molecular Weight

698.96

Monoisotopic Molecular Weight

698.385240002

IUPAC Name

{3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid

Traditional Name

{3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])CC(O)C(\[H])=C(/[H])C1C(CC(=O)C1C\C([H])=C(\[H])CCCC(=O)OCC([H])=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C40H58O8S/c1-7-8-11-19-33(41)23-24-35-34(37(42)29-38(35)48-49(44,45)46)20-12-9-10-13-21-39(43)47-28-26-31(3)17-14-16-30(2)22-25-36-32(4)18-15-27-40(36,5)6/h8-9,11-12,14,16-17,22-26,33-35,38,41H,7,10,13,15,18-21,27-29H2,1-6H3,(H,44,45,46)/b11-8-,12-9-,17-14?,24-23+,25-22+,30-16?,31-26?

InChI Key

LOWIFPBKFHFBLU-MRJATCAKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Wax monoester skeleton
Wax ester
Diterpenoid
Retinoid skeleton
Fatty acid ester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Cyclic ketone
Carboxylic acid ester
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	4.62	ALOGPS
logP	6.83	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	204.97 m³·mol⁻¹	ChemAxon
Polarizability	81.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0184708

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 {3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid (CFc000164980)

MOL for CFc000164980 ({3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid)

3D MOL for CFc000164980 ({3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid)

3D SDF for CFc000164980 ({3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid)

3D-SDF for CFc000164980 ({3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid)

PDB for CFc000164980 ({3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid)

3D PDB for CFc000164980 ({3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid)

SMILES for CFc000164980 ({3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid)

INCHI for CFc000164980 ({3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid)

Structure for CFc000164980 ({3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid)

3D Structure for CFc000164980 ({3-[(2Z)-7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-7-oxohept-2-en-1-yl]-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-4-oxocyclopentyl}oxidanesulfonic acid)