ChemFOnt: Showing chemical card for 4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid (CFc000157048)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:29 UTC

Chemfont ID

CFc000157048

Molecule Identification

Common Name

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

Definition

Based on a literature review very few articles have been published on 4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₃₀H₅₀O₈S

Average Molecular Weight

570.78

Monoisotopic Molecular Weight

570.322639744

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(CC(O)CC(C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12CO)CCC(OS(O)(=O)=O)C4(C)C

InChI Identifier

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

InChI Key

XQBZWPNILOMBGZ-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0036 g/L	ALOGPS
logP	0.75	ALOGPS
logP	2.89	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-0.71	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	63.06 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

HMDB0176640

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-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid (CFc000157048)

MOL for CFc000157048 (4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid)

3D MOL for CFc000157048 (4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid)

3D SDF for CFc000157048 (4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid)

3D-SDF for CFc000157048 (4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid)

PDB for CFc000157048 (4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid)

3D PDB for CFc000157048 (4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid)

SMILES for CFc000157048 (4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid)

INCHI for CFc000157048 (4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid)

Structure for CFc000157048 (4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid)

3D Structure for CFc000157048 (4-hydroxy-6-[16-(hydroxymethyl)-7,7,12-trimethyl-6-(sulfooxy)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylheptanoic acid)