ChemFOnt: Showing chemical card for {14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid (CFc000155015)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:40:11 UTC

Chemfont ID

CFc000155015

Molecule Identification

Common Name

{14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid

Definition

ST 29:2;O;S belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review a significant number of articles have been published on ST 29:2;O;S.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonate	Generator
{14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulphonate	Generator
{14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₉H₄₈O₄S

Average Molecular Weight

492.76

Monoisotopic Molecular Weight

492.3273312

IUPAC Name

{14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl}oxidanesulfonic acid

Traditional Name

{14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OS(O)(=O)=O)=C(\[H])C(CC)C(C)C

InChI Identifier

InChI=1S/C29H48O4S/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(33-34(30,31)32)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27H,7,11-18H2,1-6H3,(H,30,31,32)/b9-8+

InChI Key

WXMRLOQHICRRPA-CMDGGOBGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
C24-propyl-sterol-skeleton
Sulfated steroid skeleton
Delta-5-steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.8e-05 g/L	ALOGPS
logP	3.33	ALOGPS
logP	7.54	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.87 m³·mol⁻¹	ChemAxon
Polarizability	59.02 Å³	ChemAxon
Number of Rings	4	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

HMDB0174607

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

164469272

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid (CFc000155015)

MOL for CFc000155015 ({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid)

3D MOL for CFc000155015 ({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid)

3D SDF for CFc000155015 ({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid)

3D-SDF for CFc000155015 ({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid)

PDB for CFc000155015 ({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid)

3D PDB for CFc000155015 ({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid)

SMILES for CFc000155015 ({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid)

INCHI for CFc000155015 ({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid)

Structure for CFc000155015 ({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid)

3D Structure for CFc000155015 ({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxidanesulfonic acid)