ChemFOnt: Showing chemical card for {[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid (CFc000139108)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:36 UTC

Chemfont ID

CFc000139108

Molecule Identification

Common Name

{[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid

Definition

{[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review very few articles have been published on {[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonate	Generator
{[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-15-yl]methoxy}sulphonate	Generator
{[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-15-yl]methoxy}sulphonic acid	Generator
{[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonate	Generator
{[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulphonate	Generator
{[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₁₈H₂₂O₈S

Average Molecular Weight

398.43

Monoisotopic Molecular Weight

398.103538842

IUPAC Name

{[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid

Traditional Name

[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-15-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C1(O)C(=O)CC2([H])C3([H])C([H])(O)CC4=CC(O)=CC=C4C3([H])CC[C@]12COS(O)(=O)=O

InChI Identifier

InChI=1S/C18H22O8S/c19-10-1-2-11-9(5-10)6-14(20)16-12(11)3-4-18(8-26-27(23,24)25)13(16)7-15(21)17(18)22/h1-2,5,12-14,16-17,19-20,22H,3-4,6-8H2,(H,23,24,25)/t12?,13?,14?,16?,17?,18-/m1/s1

InChI Key

ATIZXUSDXCLAQX-DTDBCCCPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Estrogen-skeleton
3-hydroxysteroid
Estrane-skeleton
Hydroxysteroid
16-oxosteroid
Oxosteroid
7-hydroxysteroid
17-hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Cyclic alcohol
Cyclic ketone
Ketone
Secondary alcohol
Polyol
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	1.87 g/L	ALOGPS
logP	-0.95	ALOGPS
logP	-1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.73 m³·mol⁻¹	ChemAxon
Polarizability	39.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0158700

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 {[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid (CFc000139108)

MOL for CFc000139108 ({[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid)

3D MOL for CFc000139108 ({[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid)

3D SDF for CFc000139108 ({[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid)

3D-SDF for CFc000139108 ({[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid)

PDB for CFc000139108 ({[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid)

3D PDB for CFc000139108 ({[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid)

SMILES for CFc000139108 ({[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid)

INCHI for CFc000139108 ({[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid)

Structure for CFc000139108 ({[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid)

3D Structure for CFc000139108 ({[(15S)-5,9,14-trihydroxy-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-15-yl]methoxy}sulfonic acid)