ChemFOnt: Showing chemical card for 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid (CFc000156601)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:42:43 UTC

Chemfont ID

CFc000156601

Molecule Identification

Common Name

2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

Definition

2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate	Generator
2-Hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulphooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate	Generator
2-Hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulphooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid	Generator

Chemical Formula

C₃₀H₄₆O₉S

Average Molecular Weight

582.75

Monoisotopic Molecular Weight

582.286254235

IUPAC Name

2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

Traditional Name

2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OS(O)(=O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H46O9S/c1-25(2)11-13-30(24(34)35)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(39-40(36,37)38)29(6,23(32)33)21(26)9-10-28(20,27)5/h7,18-22,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)(H,36,37,38)

InChI Key

QXUPRZLSQBBOTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Sulfated steroid skeleton
Hydroxysteroid
15-hydroxysteroid
12-hydroxysteroid
Steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.018 g/L	ALOGPS
logP	2.09	ALOGPS
logP	3.31	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	146.7 m³·mol⁻¹	ChemAxon
Polarizability	62.51 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	No	ChemAxon

External Links

HMDB ID

HMDB0176193

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 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid (CFc000156601)

MOL for CFc000156601 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid)

3D MOL for CFc000156601 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid)

3D SDF for CFc000156601 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid)

3D-SDF for CFc000156601 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid)

PDB for CFc000156601 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid)

3D PDB for CFc000156601 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid)

SMILES for CFc000156601 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid)

INCHI for CFc000156601 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid)

Structure for CFc000156601 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid)

3D Structure for CFc000156601 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid)