ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000150789)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:38 UTC

Chemfont ID

CFc000150789

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₉H₆₁N₃O₈S

Average Molecular Weight

731.99

Monoisotopic Molecular Weight

731.41793711

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C(C(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C)=C(\[H])C(CC)C(C)(CO)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C39H61N3O8S/c1-6-24(39(5,22-43)51-21-32(35(48)41-20-34(46)47)42-33(45)14-13-31(40)36(49)50)8-7-23(2)28-11-12-29-27-10-9-25-19-26(44)15-17-37(25,3)30(27)16-18-38(28,29)4/h7-9,23-24,27-32,43H,6,10-22,40H2,1-5H3,(H,41,48)(H,42,45)(H,46,47)(H,49,50)/b8-7+

InChI Key

YPTFJHJCIAAAPE-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
26-hydroxysteroid
Alpha peptide
Oxosteroid
3-oxosteroid
3-oxo-delta-5-steroid
Delta-5-steroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Amino acid
Cyclic ketone
Ketone
Amino acid or derivatives
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	0.0015 g/L	ALOGPS
logP	1.73	ALOGPS
logP	2.51	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	2.03	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	199.85 m³·mol⁻¹	ChemAxon
Polarizability	83.15 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

HMDB0170381

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-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000150789)

MOL for CFc000150789 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000150789 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000150789 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000150789 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000150789 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000150789 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000150789 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000150789 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000150789 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000150789 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4E)-6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-3-ethyl-1-hydroxy-2-methylhept-4-en-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)