ChemFOnt: Showing chemical card for 4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid (CFc000138946)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:22 UTC

Chemfont ID

CFc000138946

Molecule Identification

Common Name

4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid

Definition

4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic 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 4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(2S,15S)-5,9-Dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-3,5-dihydroxypentanoate	Generator
4-[(2S,15S)-5,9-Dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoate	Generator

Chemical Formula

C₂₄H₃₈O₇

Average Molecular Weight

438.561

Monoisotopic Molecular Weight

438.261753564

IUPAC Name

4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3,5-dihydroxypentanoic acid

Traditional Name

4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3,5-dihydroxypentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H38O7/c1-23-6-5-13(26)7-12(23)8-19(28)22-16-4-3-15(14(11-25)18(27)10-21(30)31)24(16,2)20(29)9-17(22)23/h12-19,22,25-28H,3-11H2,1-2H3,(H,30,31)/t12?,13?,14?,15?,16?,17?,18?,19?,22?,23-,24+/m0/s1

InChI Key

IOPAMIZCOFVRRJ-XXPUEMEPSA-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
22-hydroxysteroid
21-hydroxysteroid
3-hydroxysteroid
7-hydroxysteroid
Oxosteroid
12-oxosteroid
Hydroxysteroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	0.83 g/L	ALOGPS
logP	0.74	ALOGPS
logP	0.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.24 m³·mol⁻¹	ChemAxon
Polarizability	47.85 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

HMDB0158538

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)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid (CFc000138946)

MOL for CFc000138946 (4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid)

3D MOL for CFc000138946 (4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid)

3D SDF for CFc000138946 (4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid)

3D-SDF for CFc000138946 (4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid)

PDB for CFc000138946 (4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid)

3D PDB for CFc000138946 (4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid)

SMILES for CFc000138946 (4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid)

INCHI for CFc000138946 (4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid)

Structure for CFc000138946 (4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid)

3D Structure for CFc000138946 (4-[(2S,15S)-5,9-dihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3,5-dihydroxypentanoic acid)