ChemFOnt: Showing chemical card for [(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid (CFc000139834)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:37 UTC

Chemfont ID

CFc000139834

Molecule Identification

Common Name

[(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid

Definition

[(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Based on a literature review very few articles have been published on [(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2S,15R)-5,9-Dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadecan-16-yl]oxidanesulfonate	Generator
[(2S,15R)-5,9-Dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadecan-16-yl]oxidanesulphonate	Generator
[(2S,15R)-5,9-Dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadecan-16-yl]oxidanesulphonic acid	Generator
[(2S,15R)-5,9-Dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonate	Generator
[(2S,15R)-5,9-Dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulphonate	Generator
[(2S,15R)-5,9-Dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₇H₄₈O₉S

Average Molecular Weight

548.73

Monoisotopic Molecular Weight

548.3019043

IUPAC Name

[(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl]oxidanesulfonic acid

Traditional Name

[(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(CC([H])(CO)C1([H])CCC2([H])C3([H])C([H])(O)CC4([H])CC([H])(O)CC[C@]4(C)C3([H])CC([H])(OS(O)(=O)=O)[C@]12C)CC(C)(C)O

InChI Identifier

InChI=1S/C27H48O9S/c1-25(2,32)13-18(30)9-15(14-28)19-5-6-20-24-21(12-23(27(19,20)4)36-37(33,34)35)26(3)8-7-17(29)10-16(26)11-22(24)31/h15-24,28-32H,5-14H2,1-4H3,(H,33,34,35)/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,26-,27+/m0/s1

InChI Key

LWEKXAXAFWDUKX-PJYYWPFTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Pentahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
25-hydroxysteroid
23-hydroxysteroid
21-hydroxysteroid
Sulfated steroid skeleton
3-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Primary alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	0.46 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-0.6	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.18 m³·mol⁻¹	ChemAxon
Polarizability	59.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0159426

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 [(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid (CFc000139834)

MOL for CFc000139834 ([(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

3D MOL for CFc000139834 ([(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

3D SDF for CFc000139834 ([(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

3D-SDF for CFc000139834 ([(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

PDB for CFc000139834 ([(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

3D PDB for CFc000139834 ([(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

SMILES for CFc000139834 ([(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

INCHI for CFc000139834 ([(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

Structure for CFc000139834 ([(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

3D Structure for CFc000139834 ([(2S,15R)-5,9-dihydroxy-2,15-dimethyl-14-(1,4,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)