ChemFOnt: Showing chemical card for 4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid (CFc000145241)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:56 UTC

Chemfont ID

CFc000145241

Molecule Identification

Common Name

4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

Definition

4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic 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 4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,9,14-Trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0,.0,.0,]octadecane-7-carboxylate	Generator
4,9,14-Trihydroxy-7,12,16-trimethyl-6-(sulphooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0,.0,.0,]octadecane-7-carboxylate	Generator
4,9,14-Trihydroxy-7,12,16-trimethyl-6-(sulphooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0,.0,.0,]octadecane-7-carboxylic acid	Generator
4,9,14-Trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate	Generator
4,9,14-Trihydroxy-7,12,16-trimethyl-6-(sulphooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate	Generator
4,9,14-Trihydroxy-7,12,16-trimethyl-6-(sulphooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid	Generator

Chemical Formula

C₃₁H₅₂O₁₂S

Average Molecular Weight

648.81

Monoisotopic Molecular Weight

648.317948288

IUPAC Name

4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

Traditional Name

4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-(1,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(O)(CO)CCC(CO)C1C(O)CC2(C)C3CC(O)C4C5(CC35CCC12C)C(O)CC(OS(O)(=O)=O)C4(C)C(O)=O

InChI Identifier

InChI=1S/C31H52O12S/c1-16(2)30(39,15-33)7-6-17(13-32)23-19(35)12-27(4)20-10-18(34)24-28(5,25(37)38)22(43-44(40,41)42)11-21(36)31(24)14-29(20,31)9-8-26(23,27)3/h16-24,32-36,39H,6-15H2,1-5H3,(H,37,38)(H,40,41,42)

InChI Key

ILGNXRXGCQQYCS-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
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Hexahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
21-hydroxysteroid
Sulfated steroid skeleton
4-carboxy steroid
Steroid acid
1-hydroxysteroid
7-hydroxysteroid
16-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
11-hydroxysteroid
Hydroxysteroid
Sulfate-ester
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Polyol
Organic oxide
Organooxygen compound
Carbonyl group
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen 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	0.82 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-1.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	222.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	157.18 m³·mol⁻¹	ChemAxon
Polarizability	69.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0164833

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 4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid (CFc000145241)

MOL for CFc000145241 (4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D MOL for CFc000145241 (4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D SDF for CFc000145241 (4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D-SDF for CFc000145241 (4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

PDB for CFc000145241 (4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D PDB for CFc000145241 (4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

SMILES for CFc000145241 (4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

INCHI for CFc000145241 (4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

Structure for CFc000145241 (4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D Structure for CFc000145241 (4,9,14-trihydroxy-7,12,16-trimethyl-6-(sulfooxy)-15-[1,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)