ChemFOnt: Showing chemical card for 2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid (CFc000158939)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:46:36 UTC

Chemfont ID

CFc000158939

Molecule Identification

Common Name

2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Definition

Based on a literature review very few articles have been published on 2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioate	Generator

Chemical Formula

C₄₂H₆₉NO₂₁

Average Molecular Weight

924.0

Monoisotopic Molecular Weight

923.436208246

IUPAC Name

2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Traditional Name

2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)C(OC(=O)CC(CC(O)=O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(CC(C)CCCCCCC(O)CC(O)C(C)N=C(C)O)OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C42H69NO21/c1-6-7-13-22(3)37(62-33(52)19-26(17-31(49)50)41(60)64-42-36(55)34(53)35(54)38(63-42)40(58)59)29(61-32(51)18-25(39(56)57)16-30(47)48)15-21(2)12-10-8-9-11-14-27(45)20-28(46)23(4)43-24(5)44/h21-23,25-29,34-38,42,45-46,53-55H,6-20H2,1-5H3,(H,43,44)(H,47,48)(H,49,50)(H,56,57)(H,58,59)

InChI Key

JZKGPKVGDMNWPI-UHFFFAOYSA-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	0.069 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.43	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	4.34	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	371.07 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	216.3 m³·mol⁻¹	ChemAxon
Polarizability	96.59 Å³	ChemAxon
Number of Rings	1	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

HMDB0178531

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 2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid (CFc000158939)

MOL for CFc000158939 (2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D MOL for CFc000158939 (2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D SDF for CFc000158939 (2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D-SDF for CFc000158939 (2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

PDB for CFc000158939 (2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D PDB for CFc000158939 (2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

SMILES for CFc000158939 (2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

INCHI for CFc000158939 (2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

Structure for CFc000158939 (2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D Structure for CFc000158939 (2-[2-({6-[(4-carboxy-3-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}butanoyl)oxy]-16,18-dihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)