ChemFOnt: Showing chemical card for 2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000145749)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:49 UTC

Chemfont ID

CFc000145749

Molecule Identification

Common Name

Definition

2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review very few articles have been published on 2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₄₀H₆₅N₃O₈S

Average Molecular Weight

748.03

Monoisotopic Molecular Weight

747.449237239

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H65N3O8S/c1-23(26-10-11-28-25-8-9-27-24(2)32(45)16-18-39(27,7)29(25)15-17-38(26,28)6)14-19-40(22-44,37(3,4)5)52-21-31(35(49)42-20-34(47)48)43-33(46)13-12-30(41)36(50)51/h8,23-24,26-31,44H,9-22,41H2,1-7H3,(H,42,49)(H,43,46)(H,47,48)(H,50,51)

InChI Key

VJIMWXJRYWGNQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
25-hydroxysteroid
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
Amino acid or derivatives
Amino acid
Ketone
Cyclic ketone
Thioether
Sulfenyl compound
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Dialkylthioether
Primary amine
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Primary alcohol
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	0.0013 g/L	ALOGPS
logP	2.17	ALOGPS
logP	3.39	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	2.02	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	17	ChemAxon
Refractivity	203.03 m³·mol⁻¹	ChemAxon
Polarizability	83.93 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

HMDB0165341

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-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000145749)

MOL for CFc000145749 (2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000145749 (2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000145749 (2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000145749 (2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000145749 (2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000145749 (2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000145749 (2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000145749 (2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000145749 (2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000145749 (2-amino-4-({2-[(2-tert-butyl-1-hydroxy-5-{2,6,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}hexan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)