ChemFOnt: Showing chemical card for 6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000150692)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:29 UTC

Chemfont ID

CFc000150692

Molecule Identification

Common Name

Definition

6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on 6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0,.0,.0,.0,]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₆H₄₆O₁₈

Average Molecular Weight

766.746

Monoisotopic Molecular Weight

766.268414641

IUPAC Name

6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0^{1,17}.0^{4,16}.0^{6,14}.0^{8,12}]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(OC(C)=O)C34OC(CC(OC(=O)COC5OC(C(O)C(O)C5O)C(O)=O)C13C)(OC)OC4(C)C)O2

InChI Identifier

InChI=1S/C36H46O18/c1-14-17-12-47-30(44)22(17)27(45-7)16-9-18-33(5,52-26(14)16)10-20(49-15(2)37)36-32(3,4)53-35(46-8,54-36)11-19(34(18,36)6)50-21(38)13-48-31-25(41)23(39)24(40)28(51-31)29(42)43/h18-20,23-25,28,31,39-41H,9-13H2,1-8H3,(H,42,43)

InChI Key

QHBRPRUPMYSLIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
O-glucuronide
1-o-glucuronide
Tetracarboxylic acid or derivatives
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Isobenzofuranone
Phthalide
Isocoumaran
Anisole
Oxepane
Ortho ester
Carboxylic acid orthoester
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Meta-dioxolane
Secondary alcohol
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.36 g/L	ALOGPS
logP	1.47	ALOGPS
logP	0.027	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	241.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.05 m³·mol⁻¹	ChemAxon
Polarizability	76.6 Å³	ChemAxon
Number of Rings	7	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

HMDB0170284

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-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000150692)

MOL for CFc000150692 (6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000150692 (6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000150692 (6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000150692 (6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000150692 (6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000150692 (6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000150692 (6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000150692 (6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000150692 (6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000150692 (6-(2-{[2-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-18-yl]oxy}-2-oxoethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)