ChemFOnt: Showing chemical card for 19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid (CFc000227389)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:24 UTC

Chemfont ID

CFc000227389

Molecule Identification

Common Name

19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid

Definition

19,21-dihydroxy-22-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on 19,21-dihydroxy-22-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
19,21-Dihydroxy-22-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoate	Generator
19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoate	Generator

Chemical Formula

C₄₁H₇₂O₉

Average Molecular Weight

709.018

Monoisotopic Molecular Weight

708.517633898

IUPAC Name

19,21-dihydroxy-22-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid

Traditional Name

19,21-dihydroxy-22-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=O)CC(C)CC(C)C(=O)CC(=O)C(C)CC(C)CC=CC(C)C(O)C(C)C(O)CC1CCC(C)(O1)C1CCC(C)(O1)C(C)O

InChI Identifier

InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,25-33,36-37,39,42,45,48H,12,14-24H2,1-10H3,(H,46,47)

InChI Key

OQWWWMDCZGMEFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Very long-chain fatty acid
Diterpenoid
Branched fatty acid
Heterocyclic fatty acid
1,3-diketone
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
1,3-dicarbonyl compound
Unsaturated fatty acid
Oxolane
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00098 g/L	ALOGPS
logP	5.53	ALOGPS
logP	7.53	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	198.15 m³·mol⁻¹	ChemAxon
Polarizability	83.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247854

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2727099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3486373

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid (CFc000227389)

MOL for CFc000227389 (19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid)

3D MOL for CFc000227389 (19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid)

3D SDF for CFc000227389 (19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid)

3D-SDF for CFc000227389 (19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid)

PDB for CFc000227389 (19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid)

3D PDB for CFc000227389 (19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid)

SMILES for CFc000227389 (19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid)

INCHI for CFc000227389 (19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid)

Structure for CFc000227389 (19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid)

3D Structure for CFc000227389 (19,21-Dihydroxy-22-[5-[5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid)