ChemFOnt: Showing chemical card for [(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid (CFc000140632)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:45 UTC

Chemfont ID

CFc000140632

Molecule Identification

Common Name

[(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid

Definition

[(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Based on a literature review very few articles have been published on [(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2S,15R)-14-(5,6-Dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0,.0,]heptadecan-16-yl]oxidanesulfonate	Generator
[(2S,15R)-14-(5,6-Dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0,.0,]heptadecan-16-yl]oxidanesulphonate	Generator
[(2S,15R)-14-(5,6-Dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0,.0,]heptadecan-16-yl]oxidanesulphonic acid	Generator
[(2S,15R)-14-(5,6-Dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonate	Generator
[(2S,15R)-14-(5,6-Dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulphonate	Generator
[(2S,15R)-14-(5,6-Dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₇H₄₆O₉S

Average Molecular Weight

546.72

Monoisotopic Molecular Weight

546.286254235

IUPAC Name

[(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl]oxidanesulfonic acid

Traditional Name

[(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H46O9S/c1-15(5-8-22(31)25(2,3)32)18-6-7-19-24-20(13-23(27(18,19)14-28)36-37(33,34)35)26(4)10-9-17(29)11-16(26)12-21(24)30/h15-16,18-24,28,30-32H,5-14H2,1-4H3,(H,33,34,35)/t15?,16?,18?,19?,20?,21?,22?,23?,24?,26-,27+/m0/s1

InChI Key

YYKLXCHASXNQKM-XNDSHPAISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four 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

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Tetrahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Sulfated steroid skeleton
18-hydroxysteroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
7-hydroxysteroid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Alkyl sulfate
Tertiary alcohol
Cyclic alcohol
Organic sulfuric acid or derivatives
Ketone
Cyclic ketone
Secondary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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	0.3 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	0.055	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.81 m³·mol⁻¹	ChemAxon
Polarizability	59.05 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

HMDB0160224

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)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid (CFc000140632)

MOL for CFc000140632 ([(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

3D MOL for CFc000140632 ([(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

3D SDF for CFc000140632 ([(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

3D-SDF for CFc000140632 ([(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

PDB for CFc000140632 ([(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

3D PDB for CFc000140632 ([(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

SMILES for CFc000140632 ([(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

INCHI for CFc000140632 ([(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

Structure for CFc000140632 ([(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)

3D Structure for CFc000140632 ([(2S,15R)-14-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-15-(hydroxymethyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl]oxidanesulfonic acid)