ChemFOnt: Showing chemical card for 14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid (CFc000157936)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:53 UTC

Chemfont ID

CFc000157936

Molecule Identification

Common Name

14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid

Definition

14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic 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 14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
14-Ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0,.0,]pentadec-12-ene-13-carboxylate	Generator
14-Ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylate	Generator

Chemical Formula

C₂₇H₄₂O₉

Average Molecular Weight

510.624

Monoisotopic Molecular Weight

510.282882932

IUPAC Name

14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0^{2,4}.0^{2,7}]pentadec-12-ene-13-carboxylic acid

Traditional Name

14-ethoxy-4-isopropyl-7,10-dimethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0^{2,4}.0^{2,7}]pentadec-12-ene-13-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCOC1CC2C34OC3(CCC4(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C=C1C(O)=O)C(C)C

InChI Identifier

InChI=1S/C27H42O9/c1-6-33-17-12-18-25(5,9-7-24(4)8-10-26(14(2)3)27(18,24)36-26)19(11-15(17)22(31)32)35-23-21(30)20(29)16(28)13-34-23/h11,14,16-21,23,28-30H,6-10,12-13H2,1-5H3,(H,31,32)

InChI Key

NWSUSTGGCSSKAH-UHFFFAOYSA-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
Diterpenoid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.26 g/L	ALOGPS
logP	1.93	ALOGPS
logP	2.07	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.43 m³·mol⁻¹	ChemAxon
Polarizability	55.15 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0177528

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 14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid (CFc000157936)

MOL for CFc000157936 (14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid)

3D MOL for CFc000157936 (14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid)

3D SDF for CFc000157936 (14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid)

3D-SDF for CFc000157936 (14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid)

PDB for CFc000157936 (14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid)

3D PDB for CFc000157936 (14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid)

SMILES for CFc000157936 (14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid)

INCHI for CFc000157936 (14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid)

Structure for CFc000157936 (14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid)

3D Structure for CFc000157936 (14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.0²,⁴.0²,⁷]pentadec-12-ene-13-carboxylic acid)