ChemFOnt: Showing chemical card for {[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid (CFc000150722)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:32 UTC

Chemfont ID

CFc000150722

Molecule Identification

Common Name

Definition

{[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic 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 {[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0,.0,.0,.0,]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonate	Generator
{[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0,.0,.0,.0,]tricosa-6(14),7,12-trien-17-yl]methoxy}sulphonate	Generator
{[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0,.0,.0,.0,]tricosa-6(14),7,12-trien-17-yl]methoxy}sulphonic acid	Generator
{[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonate	Generator
{[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulphonate	Generator
{[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₂₈H₃₆O₁₄S

Average Molecular Weight

628.64

Monoisotopic Molecular Weight

628.182577013

IUPAC Name

{[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-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-17-yl]methoxy}sulfonic acid

Traditional Name

[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-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-17-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(O)C34OC(CC(OC(C)=O)C13COS(O)(=O)=O)(OC)OC4(C)C)O2

InChI Identifier

InChI=1S/C28H36O14S/c1-13-16-11-37-23(31)20(16)22(35-6)15-8-17-25(5,40-21(13)15)9-18(30)28-24(3,4)41-27(36-7,42-28)10-19(39-14(2)29)26(17,28)12-38-43(32,33)34/h17-19,30H,8-12H2,1-7H3,(H,32,33,34)

InChI Key

LXYOPVGYYPAGJC-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
Isobenzofuranone
Phthalide
Isocoumaran
Anisole
Oxepane
Ortho ester
Carboxylic acid orthoester
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Dicarboxylic acid or derivatives
Organic sulfuric acid or derivatives
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
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	2.49 g/L	ALOGPS
logP	0.39	ALOGPS
logP	-1.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	182.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.68 m³·mol⁻¹	ChemAxon
Polarizability	61.27 Å³	ChemAxon
Number of Rings	6	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

HMDB0170314

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 {[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid (CFc000150722)

MOL for CFc000150722 ({[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid)

3D MOL for CFc000150722 ({[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid)

3D SDF for CFc000150722 ({[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid)

3D-SDF for CFc000150722 ({[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid)

PDB for CFc000150722 ({[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid)

3D PDB for CFc000150722 ({[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid)

SMILES for CFc000150722 ({[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid)

INCHI for CFc000150722 ({[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid)

Structure for CFc000150722 ({[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid)

3D Structure for CFc000150722 ({[18-(acetyloxy)-2-hydroxy-13,20-dimethoxy-4,7,22,22-tetramethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-17-yl]methoxy}sulfonic acid)