ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid (CFc000152756)

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

CFc000152756

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic 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 3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1,.0,.0,.0,.0,.0,]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₃₆H₂₄O₁₄

Average Molecular Weight

680.574

Monoisotopic Molecular Weight

680.116605453

IUPAC Name

3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-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(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C(O)C4=C5C3=C12

InChI Identifier

InChI=1S/C36H24O14/c1-7-3-9(37)19-23-15(7)16-8(2)4-10(38)20-24(16)28-26-18(17-11(39)5-12(40)21(29(19)42)25(17)27(23)28)13(41)6-14(22(26)30(20)43)49-36-33(46)31(44)32(45)34(50-36)35(47)48/h3-6,31-34,36-41,44-46H,1-2H3,(H,47,48)

InChI Key

RNSXRLQRTGDFHU-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
Phenolic glycoside
Phenanthrol
Phenanthrene
O-glucuronide
1-o-glucuronide
Anthracene
Glucuronic acid or derivatives
O-glycosyl compound
1-naphthol
2-naphthol
Glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Vinylogous ester
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
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	0.29 g/L	ALOGPS
logP	2.99	ALOGPS
logP	4.38	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	3.59	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	251.74 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	171.32 m³·mol⁻¹	ChemAxon
Polarizability	67.17 Å³	ChemAxon
Number of Rings	9	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

HMDB0172348

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 3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid (CFc000152756)

MOL for CFc000152756 (3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000152756 (3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000152756 (3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000152756 (3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000152756 (3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000152756 (3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000152756 (3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000152756 (3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000152756 (3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000152756 (3,4,5-trihydroxy-6-({5,11,18,22,24-pentahydroxy-13,16-dimethyl-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-7-yl}oxy)oxane-2-carboxylic acid)