ChemFOnt: Showing chemical card for {7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid (CFc000145581)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:31 UTC

Chemfont ID

CFc000145581

Molecule Identification

Common Name

{7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid

Definition

{7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Based on a literature review very few articles have been published on {7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0,.0,.0,]icosan-16-yl}oxidanesulfonate	Generator
{7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0,.0,.0,]icosan-16-yl}oxidanesulphonate	Generator
{7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0,.0,.0,]icosan-16-yl}oxidanesulphonic acid	Generator
{7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonate	Generator
{7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulphonate	Generator
{7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₂H₃₄O₇S

Average Molecular Weight

442.57

Monoisotopic Molecular Weight

442.202524609

IUPAC Name

{7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl}oxidanesulfonic acid

Traditional Name

{7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(O)C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OS(O)(=O)=O)OC1=O

InChI Identifier

InChI=1S/C22H34O7S/c1-20-8-6-13(29-30(25,26)27)10-12(20)4-5-14-15(20)7-9-21(2)16(14)11-17-18(21)22(3,24)19(23)28-17/h12-18,24H,4-11H2,1-3H3,(H,25,26,27)

InChI Key

VOMSSFMBIZSJCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Sulfated steroid skeleton
20-hydroxysteroid
Hydroxysteroid
Gamma butyrolactone
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
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	0.011 g/L	ALOGPS
logP	0.09	ALOGPS
logP	2.86	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	108.13 m³·mol⁻¹	ChemAxon
Polarizability	47.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0165173

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-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid (CFc000145581)

MOL for CFc000145581 ({7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid)

3D MOL for CFc000145581 ({7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid)

3D SDF for CFc000145581 ({7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid)

3D-SDF for CFc000145581 ({7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid)

PDB for CFc000145581 ({7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid)

3D PDB for CFc000145581 ({7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid)

SMILES for CFc000145581 ({7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid)

INCHI for CFc000145581 ({7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid)

Structure for CFc000145581 ({7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid)

3D Structure for CFc000145581 ({7-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl}oxidanesulfonic acid)