ChemFOnt: Showing chemical card for {1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid (CFc000145186)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:50 UTC

Chemfont ID

CFc000145186

Molecule Identification

Common Name

{1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid

Definition

{1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review very few articles have been published on {1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl}oxidanesulfonate	Generator
{1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl}oxidanesulphonate	Generator
{1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl}oxidanesulphonic acid	Generator
{1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonate	Generator
{1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulphonate	Generator
{1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₉H₄₈O₈S

Average Molecular Weight

556.76

Monoisotopic Molecular Weight

556.30698968

IUPAC Name

{1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl}oxidanesulfonic acid

Traditional Name

{1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(CO)C1CCC2C3=CC(O)C4(O)CC(CCC4(C)C3(O)CCC12C)OS(O)(=O)=O)=C(\C)C(C)C(C)C

InChI Identifier

InChI=1S/C29H48O8S/c1-17(2)19(4)18(3)13-20(16-30)22-7-8-23-24-14-25(31)29(33)15-21(37-38(34,35)36)9-10-27(29,6)28(24,32)12-11-26(22,23)5/h13-14,17,19-23,25,30-33H,7-12,15-16H2,1-6H3,(H,34,35,36)/b18-13+

InChI Key

CUQAXEZASBYMMA-QGOAFFKASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
21-hydroxysteroid
Sulfated steroid skeleton
Hydroxysteroid
5-hydroxysteroid
6-hydroxysteroid
Delta-7-steroid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Alkyl sulfate
Tertiary alcohol
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Primary alcohol
Organic oxygen 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	0.046 g/L	ALOGPS
logP	1.18	ALOGPS
logP	1.3	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.47 m³·mol⁻¹	ChemAxon
Polarizability	60.71 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

HMDB0164778

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 {1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid (CFc000145186)

MOL for CFc000145186 ({1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid)

3D MOL for CFc000145186 ({1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid)

3D SDF for CFc000145186 ({1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid)

3D-SDF for CFc000145186 ({1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid)

PDB for CFc000145186 ({1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid)

3D PDB for CFc000145186 ({1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid)

SMILES for CFc000145186 ({1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid)

INCHI for CFc000145186 ({1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid)

Structure for CFc000145186 ({1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid)

3D Structure for CFc000145186 ({1,7,8-trihydroxy-14-[(3E)-1-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxidanesulfonic acid)