ChemFOnt: Showing chemical card for 4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid (CFc000139646)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:22 UTC

Chemfont ID

CFc000139646

Molecule Identification

Common Name

4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

Definition

4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review very few articles have been published on 4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(2S,15S)-5,17-Dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoate	Generator
4-[(2S,15S)-5,17-Dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate	Generator

Chemical Formula

C₂₄H₃₈O₆

Average Molecular Weight

422.562

Monoisotopic Molecular Weight

422.266838944

IUPAC Name

4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

Traditional Name

4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[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([H])(O)CC[C@]4(C)C3([H])C([H])(O)C[C@]12CO

InChI Identifier

InChI=1S/C24H38O6/c1-13(3-6-20(29)30)16-4-5-17-21-18(27)10-14-9-15(26)7-8-23(14,2)22(21)19(28)11-24(16,17)12-25/h13-17,19,21-22,25-26,28H,3-12H2,1-2H3,(H,29,30)/t13?,14?,15?,16?,17?,19?,21?,22?,23-,24-/m0/s1

InChI Key

PQBAGQIOVNDUAC-PUCCIJKJSA-N

Chemical Taxonomy

Description

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

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Trihydroxy bile acid, alcohol, or derivatives
18-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
7-oxosteroid
11-hydroxysteroid
Oxosteroid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Primary alcohol
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	0.16 g/L	ALOGPS
logP	1.38	ALOGPS
logP	1.51	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.72 m³·mol⁻¹	ChemAxon
Polarizability	47.54 Å³	ChemAxon
Number of Rings	4	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

HMDB0159238

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,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid (CFc000139646)

MOL for CFc000139646 (4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

3D MOL for CFc000139646 (4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

3D SDF for CFc000139646 (4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

3D-SDF for CFc000139646 (4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

PDB for CFc000139646 (4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

3D PDB for CFc000139646 (4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

SMILES for CFc000139646 (4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

INCHI for CFc000139646 (4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

Structure for CFc000139646 (4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)

3D Structure for CFc000139646 (4-[(2S,15S)-5,17-dihydroxy-15-(hydroxymethyl)-2-methyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid)