ChemFOnt: Showing chemical card for (9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid (CFc000153126)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:37:17 UTC

Chemfont ID

CFc000153126

Molecule Identification

Common Name

(9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

Definition

Based on a literature review very few articles have been published on (9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(9S,9's)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylate	Generator

Chemical Formula

C₃₈H₂₈O₁₈

Average Molecular Weight

772.624

Monoisotopic Molecular Weight

772.127564062

IUPAC Name

(9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

Traditional Name

(9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C1(CO)OC([H])(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)[C@@]3([H])[C@@]2([H])C3=C(C(O)=CC=C3)C(=O)C3=C2C=C(C=C3O)C(O)=O)C([H])(OC(=O)C(O)=O)C([H])(O)C1([H])O

InChI Identifier

InChI=1S/C38H28O18/c39-11-22-29(43)32(46)33(56-37(53)36(51)52)38(55-22)54-21-6-2-4-15-24(17-8-13(35(49)50)10-20(42)27(17)31(45)28(15)21)23-14-3-1-5-18(40)25(14)30(44)26-16(23)7-12(34(47)48)9-19(26)41/h1-10,22-24,29,32-33,38-43,46H,11H2,(H,47,48)(H,49,50)(H,51,52)/t22?,23-,24-,29?,32?,33?,38?/m0/s1

InChI Key

CWWQHKDMCIITBJ-BEPRIXHGSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.38	ALOGPS
logP	4.74	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.75	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	312.18 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	184.25 m³·mol⁻¹	ChemAxon
Polarizability	71.73 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

HMDB0172718

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 (9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid (CFc000153126)

MOL for CFc000153126 ((9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D MOL for CFc000153126 ((9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D SDF for CFc000153126 ((9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D-SDF for CFc000153126 ((9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

PDB for CFc000153126 ((9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D PDB for CFc000153126 ((9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

SMILES for CFc000153126 ((9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

INCHI for CFc000153126 ((9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

Structure for CFc000153126 ((9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D Structure for CFc000153126 ((9S,9'S)-5-({3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,4',5'-trihydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid)