ChemFOnt: Showing chemical card for ({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid (CFc000156558)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:42:39 UTC

Chemfont ID

CFc000156558

Molecule Identification

Common Name

Definition

({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic 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 ({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0,.0,.0,.0,]tricosan-10-yl}methoxy)sulfonate	Generator
({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0,.0,.0,.0,]tricosan-10-yl}methoxy)sulphonate	Generator
({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0,.0,.0,.0,]tricosan-10-yl}methoxy)sulphonic acid	Generator
({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonate	Generator
({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulphonate	Generator
({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₄₃H₆₃NO₁₄S

Average Molecular Weight

850.03

Monoisotopic Molecular Weight

849.396926887

IUPAC Name

({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0^{1,3}.0^{5,14}.0^{6,11}.0^{18,23}]tricosan-10-yl}methoxy)sulfonic acid

Traditional Name

{21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0^{1,3}.0^{5,14}.0^{6,11}.0^{18,23}]tricosan-10-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CNC1=CC=C(C=C1)C(=O)OC1CC2(C)CCC3(C)C4(OC4CC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(COS(O)(=O)=O)C5CCC34C)C2(O)CC1(C)C=O

InChI Identifier

InChI=1S/C43H63NO14S/c1-36(22-45)21-42(50)37(2,19-31(36)56-34(49)24-8-10-25(44-7)11-9-24)16-17-41(6)40(5)15-12-27-38(3,28(40)18-30-43(41,42)58-30)14-13-29(39(27,4)23-55-59(51,52)53)57-35-33(48)32(47)26(46)20-54-35/h8-11,22,26-33,35,44,46-48,50H,12-21,23H2,1-7H3,(H,51,52,53)

InChI Key

UAJXKFZVQONNBT-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
Steroid
O-glycosyl compound
Glycosyl compound
Benzoate ester
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Secondary aliphatic/aromatic amine
Oxepane
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Monocyclic benzene moiety
Tertiary alcohol
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	1.8	ALOGPS
logP	2.76	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	3.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	230.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	212.2 m³·mol⁻¹	ChemAxon
Polarizability	91.83 Å³	ChemAxon
Number of Rings	8	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

HMDB0176150

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 ({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid (CFc000156558)

MOL for CFc000156558 (({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid)

3D MOL for CFc000156558 (({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid)

3D SDF for CFc000156558 (({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid)

3D-SDF for CFc000156558 (({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid)

PDB for CFc000156558 (({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid)

3D PDB for CFc000156558 (({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid)

SMILES for CFc000156558 (({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid)

INCHI for CFc000156558 (({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid)

Structure for CFc000156558 (({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid)

3D Structure for CFc000156558 (({21-formyl-23-hydroxy-6,10,14,15,18,21-hexamethyl-20-[4-(methylamino)benzoyloxy]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-10-yl}methoxy)sulfonic acid)