ChemFOnt: Showing chemical card for ({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid (CFc000152764)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:43 UTC

Chemfont ID

CFc000152764

Molecule Identification

Common Name

Definition

({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. Based on a literature review very few articles have been published on ({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1,.0,.0,.0,.0,.0,]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonate	Generator
({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1,.0,.0,.0,.0,.0,]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulphonate	Generator
({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1,.0,.0,.0,.0,.0,]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulphonic acid	Generator
({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonate	Generator
({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulphonate	Generator
({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₃₀H₁₆O₁₂S

Average Molecular Weight

600.51

Monoisotopic Molecular Weight

600.036247129

IUPAC Name

({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid

Traditional Name

{7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C4=C3C3=C2C1=C1C(COS(O)(=O)=O)=CC(O)=C2C(=O)C5=C(O)C=C(O)C4=C5C3=C12

InChI Identifier

InChI=1S/C30H16O12S/c1-7-2-9(31)19-23-15(7)16-8(6-42-43(39,40)41)3-10(32)20-24(16)28-26-18(12(34)5-14(36)22(26)30(20)38)17-11(33)4-13(35)21(29(19)37)25(17)27(23)28/h2-5,31-36H,6H2,1H3,(H,39,40,41)

InChI Key

CTWPOOADJCMVBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenanthro-perylenequinone
Benzo-e-pyrene
Benzo-a-pyrene
Perylenequinone
Triphenylene
Chrysene
Phenanthrol
Phenanthrene
Anthracene
1-naphthol
2-naphthol
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.055 g/L	ALOGPS
logP	2.45	ALOGPS
logP	1.97	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	3.33	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	151.08 m³·mol⁻¹	ChemAxon
Polarizability	57.32 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	No	ChemAxon

External Links

HMDB ID

HMDB0172356

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 ({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid (CFc000152764)

MOL for CFc000152764 (({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid)

3D MOL for CFc000152764 (({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid)

3D SDF for CFc000152764 (({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid)

3D-SDF for CFc000152764 (({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid)

PDB for CFc000152764 (({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid)

3D PDB for CFc000152764 (({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid)

SMILES for CFc000152764 (({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid)

INCHI for CFc000152764 (({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid)

Structure for CFc000152764 (({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid)

3D Structure for CFc000152764 (({7,11,13,16,18,22-hexahydroxy-24-methyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaen-5-yl}methoxy)sulfonic acid)