ChemFOnt: Showing chemical card for [18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid (CFc000150750)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:34 UTC

Chemfont ID

CFc000150750

Molecule Identification

Common Name

Definition

[18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic 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-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[18-Hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonate	Generator
[18-Hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulphonate	Generator
[18-Hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulphonic acid	Generator
[18-Hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonate	Generator
[18-Hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulphonate	Generator
[18-Hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₆H₃₄O₁₃S

Average Molecular Weight

586.61

Monoisotopic Molecular Weight

586.172012329

IUPAC Name

[18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid

Traditional Name

[18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(OS(O)(=O)=O)C34OC(CC(O)C13CO)(OC)OC4(C)C)O2

InChI Identifier

InChI=1S/C26H34O13S/c1-12-14-10-35-21(29)18(14)20(33-5)13-7-15-23(4,36-19(12)13)9-17(37-40(30,31)32)26-22(2,3)38-25(34-6,39-26)8-16(28)24(15,26)11-27/h15-17,27-28H,7-11H2,1-6H3,(H,30,31,32)

InChI Key

KAXKLZCWNKZMHA-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
Organic sulfuric acid or derivatives
Meta-dioxolane
Secondary alcohol
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	2.74 g/L	ALOGPS
logP	-0.45	ALOGPS
logP	-1.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	176.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.53 m³·mol⁻¹	ChemAxon
Polarizability	57.3 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	No	ChemAxon

External Links

HMDB ID

HMDB0170342

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-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid (CFc000150750)

MOL for CFc000150750 ([18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid)

3D MOL for CFc000150750 ([18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid)

3D SDF for CFc000150750 ([18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid)

3D-SDF for CFc000150750 ([18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid)

PDB for CFc000150750 ([18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid)

3D PDB for CFc000150750 ([18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid)

SMILES for CFc000150750 ([18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid)

INCHI for CFc000150750 ([18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid)

Structure for CFc000150750 ([18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid)

3D Structure for CFc000150750 ([18-hydroxy-17-(hydroxymethyl)-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-2-yl]oxidanesulfonic acid)