ChemFOnt: Showing chemical card for {7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid (CFc000154700)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:39:42 UTC

Chemfont ID

CFc000154700

Molecule Identification

Common Name

{7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid

Definition

Based on a literature review very few articles have been published on {7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0,.0,.0,]octadec-4-en-16-yl}oxidanesulfonate	Generator
{7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0,.0,.0,]octadec-4-en-16-yl}oxidanesulphonate	Generator
{7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0,.0,.0,]octadec-4-en-16-yl}oxidanesulphonic acid	Generator
{7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonate	Generator
{7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulphonate	Generator
{7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₈H₃₈O₁₁S

Average Molecular Weight

582.66

Monoisotopic Molecular Weight

582.213483218

IUPAC Name

{7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0^{3,11}.0^{4,8}.0^{12,17}]octadec-4-en-16-yl}oxidanesulfonic acid

Traditional Name

{7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0^{3,11}.0^{4,8}.0^{12,17}]octadec-4-en-16-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CC=C2C3CC4OC5CC(=O)C(C)(C3CCC12C)C4(O)C5OS(O)(=O)=O

InChI Identifier

InChI=1S/C28H38O11S/c1-13-10-20(38-23(30)14(13)2)26(5,31)27(32)9-7-16-15-11-21-28(33)22(39-40(34,35)36)18(37-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,31-33H,6,8-12H2,1-5H3,(H,34,35,36)

InChI Key

NVAWLSZBHNCLNA-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	1.72 g/L	ALOGPS
logP	0.23	ALOGPS
logP	-0.18	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.28 m³·mol⁻¹	ChemAxon
Polarizability	59.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0174292

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 {7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid (CFc000154700)

MOL for CFc000154700 ({7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid)

3D MOL for CFc000154700 ({7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid)

3D SDF for CFc000154700 ({7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid)

3D-SDF for CFc000154700 ({7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid)

PDB for CFc000154700 ({7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid)

3D PDB for CFc000154700 ({7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid)

SMILES for CFc000154700 ({7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid)

INCHI for CFc000154700 ({7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid)

Structure for CFc000154700 ({7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid)

3D Structure for CFc000154700 ({7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,17-dihydroxy-8,12-dimethyl-13-oxo-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadec-4-en-16-yl}oxidanesulfonic acid)