ChemFOnt: Showing chemical card for 4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid (CFc000138791)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:09 UTC

Chemfont ID

CFc000138791

Molecule Identification

Common Name

4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

Definition

4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on 4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(2S,15R)-15-(Hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoate	Generator
4-[(2S,15R)-15-(Hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoate	Generator
4-[(2S,15R)-15-(Hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoic acid	Generator
4-[(2S,15R)-15-(Hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate	Generator
4-[(2S,15R)-15-(Hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate	Generator
4-[(2S,15R)-15-(Hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid	Generator

Chemical Formula

C₂₄H₃₆O₉S

Average Molecular Weight

500.6

Monoisotopic Molecular Weight

500.208003913

IUPAC Name

4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

Traditional Name

4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H36O9S/c1-13(3-6-21(28)29)16-4-5-17-22-18(11-20(24(16,17)12-25)33-34(30,31)32)23(2)8-7-15(26)9-14(23)10-19(22)27/h13-14,16-18,20,22,25H,3-12H2,1-2H3,(H,28,29)(H,30,31,32)/t13?,14?,16?,17?,18?,20?,22?,23-,24+/m0/s1

InChI Key

BORIUKMTHOGMJK-LIYDQAKOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Monohydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
18-hydroxysteroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
7-oxosteroid
Sulfate-ester
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Organic oxide
Carbonyl group
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	0.57 g/L	ALOGPS
logP	0.19	ALOGPS
logP	0.48	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.27 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.6 m³·mol⁻¹	ChemAxon
Polarizability	51.92 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

HMDB0158383

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 4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid (CFc000138791)

MOL for CFc000138791 (4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

3D MOL for CFc000138791 (4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

3D SDF for CFc000138791 (4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

3D-SDF for CFc000138791 (4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

PDB for CFc000138791 (4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

3D PDB for CFc000138791 (4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

SMILES for CFc000138791 (4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

INCHI for CFc000138791 (4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

Structure for CFc000138791 (4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

3D Structure for CFc000138791 (4-[(2S,15R)-15-(hydroxymethyl)-2-methyl-5,9-dioxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)