ChemFOnt: Showing chemical card for 25-Ethoxy-24-methoxycylcoartanol (CFc000282344)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:36 UTC

Chemfont ID

CFc000282344

Molecule Identification

Common Name

25-Ethoxy-24-methoxycylcoartanol

Definition

25-ethoxy-24-methoxycylcoartanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 25-ethoxy-24-methoxycylcoartanol can be found in rice, which makes 25-ethoxy-24-methoxycylcoartanol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₂H₅₆O₃

Average Molecular Weight

488.7852

Monoisotopic Molecular Weight

488.422945658

IUPAC Name

(6S,12S,16R)-15-[(2R)-6-ethoxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

(6S,12S,16R)-15-[(2R)-6-ethoxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

CAS Registry Number

None

SMILES

CCOC(C)C(CC[C@@H](C)C1CC[C@@]2(C)C3CCC4C5(CC35CC[C@]12C)CC[C@H](O)C4(C)C)OC

InChI Identifier

InChI=1S/C32H56O3/c1-9-35-22(3)24(34-8)11-10-21(2)23-14-16-30(7)26-13-12-25-28(4,5)27(33)15-17-31(25)20-32(26,31)19-18-29(23,30)6/h21-27,33H,9-20H2,1-8H3/t21-,22?,23?,24?,25?,26?,27+,29-,30+,31?,32?/m1/s1

InChI Key

OGMSFXBEECUZBJ-HPKPZDKRSA-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
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Dialkyl ether
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302828)

Food

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.8e-05 g/L	ALOGPS
logP	6.01	ALOGPS
logP	6.77	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.99 m³·mol⁻¹	ChemAxon
Polarizability	61.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0302828

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006389

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

157009967

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 25-Ethoxy-24-methoxycylcoartanol (CFc000282344)

MOL for CFc000282344 (25-Ethoxy-24-methoxycylcoartanol)

3D MOL for CFc000282344 (25-Ethoxy-24-methoxycylcoartanol)

3D SDF for CFc000282344 (25-Ethoxy-24-methoxycylcoartanol)

3D-SDF for CFc000282344 (25-Ethoxy-24-methoxycylcoartanol)

PDB for CFc000282344 (25-Ethoxy-24-methoxycylcoartanol)

3D PDB for CFc000282344 (25-Ethoxy-24-methoxycylcoartanol)

SMILES for CFc000282344 (25-Ethoxy-24-methoxycylcoartanol)

INCHI for CFc000282344 (25-Ethoxy-24-methoxycylcoartanol)

Structure for CFc000282344 (25-Ethoxy-24-methoxycylcoartanol)

3D Structure for CFc000282344 (25-Ethoxy-24-methoxycylcoartanol)