ChemFOnt: Showing chemical card for 4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid (CFc000157058)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:30 UTC

Chemfont ID

CFc000157058

Molecule Identification

Common Name

4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid

Definition

4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review very few articles have been published on 4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl]heptanoate	Generator
4-Hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulphooxy)pentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl]heptanoate	Generator
4-Hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulphooxy)pentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl]heptanoic acid	Generator
4-Hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoate	Generator
4-Hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulphooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoate	Generator
4-Hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulphooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid	Generator

Chemical Formula

C₃₀H₅₀O₈S

Average Molecular Weight

570.78

Monoisotopic Molecular Weight

570.322639744

IUPAC Name

4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]heptanoic acid

Traditional Name

4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]heptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(O)CC(CO)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OS(O)(=O)=O)C4(C)C

InChI Identifier

InChI=1S/C30H50O8S/c1-18(14-20(32)15-19(16-31)25(33)34)21-8-10-28(5)23-7-6-22-26(2,3)24(38-39(35,36)37)9-11-29(22)17-30(23,29)13-12-27(21,28)4/h18-24,31-32H,6-17H2,1-5H3,(H,33,34)(H,35,36,37)

InChI Key

PINNWPVCRNWPHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
26-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
Steroid acid
Hydroxysteroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Beta-hydroxy acid
Fatty acyl
Fatty acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Hydroxy acid
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	0.002 g/L	ALOGPS
logP	1.07	ALOGPS
logP	2.92	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	146.31 m³·mol⁻¹	ChemAxon
Polarizability	63.1 Å³	ChemAxon
Number of Rings	5	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

HMDB0176650

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-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid (CFc000157058)

MOL for CFc000157058 (4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid)

3D MOL for CFc000157058 (4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid)

3D SDF for CFc000157058 (4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid)

3D-SDF for CFc000157058 (4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid)

PDB for CFc000157058 (4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid)

3D PDB for CFc000157058 (4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid)

SMILES for CFc000157058 (4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid)

INCHI for CFc000157058 (4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid)

Structure for CFc000157058 (4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid)

3D Structure for CFc000157058 (4-hydroxy-2-(hydroxymethyl)-6-[7,7,12,16-tetramethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]heptanoic acid)