ChemFOnt: Showing chemical card for (2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid (CFc000156247)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:42:09 UTC

Chemfont ID

CFc000156247

Molecule Identification

Common Name

(2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid

Definition

(2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic 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 (2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,4AR,6ar,6BR,12as)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylate	Generator
(2S,4AR,6ar,6BR,12as)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulphooxy)-docosahydropicene-2-carboxylate	Generator
(2S,4AR,6ar,6BR,12as)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulphooxy)-docosahydropicene-2-carboxylic acid	Generator

Chemical Formula

C₃₀H₄₈O₈S

Average Molecular Weight

568.77

Monoisotopic Molecular Weight

568.30698968

IUPAC Name

(2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid

Traditional Name

(2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-tetradecahydro-1H-picene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C1(CC[C@@]2(C)C([H])(CC[C@]3(C)C2([H])C(=O)CC2([H])C4([H])C[C@](C)(CC[C@]4(CO)CC[C@@]32C)C(O)=O)C1(C)C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C30H48O8S/c1-25(2)21-7-10-29(6)23(27(21,4)9-8-22(25)38-39(35,36)37)20(32)15-18-19-16-26(3,24(33)34)11-13-30(19,17-31)14-12-28(18,29)5/h18-19,21-23,31H,7-17H2,1-6H3,(H,33,34)(H,35,36,37)/t18?,19?,21?,22?,23?,26-,27-,28+,29+,30+/m0/s1

InChI Key

HOCMYIWARVOELL-PANAPYCDSA-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
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
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	0.0036 g/L	ALOGPS
logP	1.15	ALOGPS
logP	3.51	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-0.93	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	145.21 m³·mol⁻¹	ChemAxon
Polarizability	62.85 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

HMDB0175839

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 (2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid (CFc000156247)

MOL for CFc000156247 ((2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid)

3D MOL for CFc000156247 ((2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid)

3D SDF for CFc000156247 ((2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid)

3D-SDF for CFc000156247 ((2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid)

PDB for CFc000156247 ((2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid)

3D PDB for CFc000156247 ((2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid)

SMILES for CFc000156247 ((2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid)

INCHI for CFc000156247 ((2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid)

Structure for CFc000156247 ((2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid)

3D Structure for CFc000156247 ((2S,4aR,6aR,6bR,12aS)-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-10-(sulfooxy)-docosahydropicene-2-carboxylic acid)