ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000147771)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:28:17 UTC

Chemfont ID

CFc000147771

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl}heptan-4-yl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl}heptan-4-yl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₉H₆₃N₃O₈S

Average Molecular Weight

734.01

Monoisotopic Molecular Weight

733.433587175

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(C)(O)C(CC(C)C1CCC2C3=CCC4C(C)C(=O)CCC4(C)C3CCC12C)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C39H63N3O8S/c1-21(2)39(7,50)32(51-20-30(35(47)41-19-34(45)46)42-33(44)13-12-29(40)36(48)49)18-22(3)25-10-11-27-24-8-9-26-23(4)31(43)15-17-38(26,6)28(24)14-16-37(25,27)5/h8,21-23,25-30,32,50H,9-20,40H2,1-7H3,(H,41,47)(H,42,44)(H,45,46)(H,48,49)

InChI Key

HIXFINBTXCVVND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
24-hydroxysteroid
Monohydroxy bile acid, alcohol, or derivatives
Alpha peptide
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
Delta-7-steroid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Tertiary alcohol
Amino acid or derivatives
Amino acid
Ketone
Cyclic ketone
Thioether
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	0.0015 g/L	ALOGPS
logP	1.84	ALOGPS
logP	3	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	2.09	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.1 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	198.48 m³·mol⁻¹	ChemAxon
Polarizability	81.45 Å³	ChemAxon
Number of Rings	4	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

HMDB0167363

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-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000147771)

MOL for CFc000147771 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000147771 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000147771 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000147771 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000147771 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000147771 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000147771 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000147771 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000147771 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000147771 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-hydroxy-2,3-dimethyl-6-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}heptan-4-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)