ChemFOnt: Showing chemical card for 6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165664)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:16 UTC

Chemfont ID

CFc000165664

Molecule Identification

Common Name

6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₆H₃₂N₂O₁₀S

Average Molecular Weight

564.61

Monoisotopic Molecular Weight

564.177766412

IUPAC Name

6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1SC2=CC=CC=C2N(CC(O)N(C)C)C(=O)C1OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C26H32N2O10S/c1-27(2)17(29)12-28-15-6-4-5-7-16(15)39-23(13-8-10-14(36-3)11-9-13)22(24(28)33)38-26-20(32)18(30)19(31)21(37-26)25(34)35/h4-11,17-23,26,29-32H,12H2,1-3H3,(H,34,35)

InChI Key

SBKIPVQFMXZXOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Hexose monosaccharide
Benzothiazepine
Glycosyl compound
O-glycosyl compound
Anisole
Phenoxy compound
Aryl thioether
Methoxybenzene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Alkylarylthioether
Pyran
Benzenoid
Oxane
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Hemiaminal
Lactam
Polyol
Thioether
Alkanolamine
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organonitrogen compound
Organopnictogen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
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	1.21 g/L	ALOGPS
logP	0.67	ALOGPS
logP	-2.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	6.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.53 m³·mol⁻¹	ChemAxon
Polarizability	55.92 Å³	ChemAxon
Number of Rings	4	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

HMDB0185394

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 6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165664)

MOL for CFc000165664 (6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000165664 (6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000165664 (6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000165664 (6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000165664 (6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000165664 (6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000165664 (6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000165664 (6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000165664 (6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000165664 (6-({5-[2-(dimethylamino)-2-hydroxyethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)