ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000156517)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:42:35 UTC

Chemfont ID

CFc000156517

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)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-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-8-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-8-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₈H₅₉N₃O₉S

Average Molecular Weight

733.96

Monoisotopic Molecular Weight

733.397201666

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(C)C(C)C)=C(\[H])C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)CC1(O)C(SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C3O

InChI Identifier

InChI=1S/C38H59N3O9S/c1-20(2)21(3)7-8-22(4)24-9-10-25-31-26(14-15-36(24,25)5)37(6)16-13-23(42)17-38(37,50)33(32(31)46)51-19-28(34(47)40-18-30(44)45)41-29(43)12-11-27(39)35(48)49/h7-8,20-22,24-25,27-28,32-33,46,50H,9-19,39H2,1-6H3,(H,40,47)(H,41,43)(H,44,45)(H,48,49)/b8-7+

InChI Key

DJLHOIYAMACBMK-BQYQJAHWSA-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
Alpha peptide
7-hydroxysteroid
Oxosteroid
Hydroxysteroid
5-hydroxysteroid
3-oxosteroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Amino acid
Cyclic ketone
Secondary alcohol
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
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	0.0028 g/L	ALOGPS
logP	0.5	ALOGPS
logP	1.32	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.96	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.33 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.71 m³·mol⁻¹	ChemAxon
Polarizability	82.02 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

HMDB0176109

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-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000156517)

MOL for CFc000156517 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000156517 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000156517 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000156517 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000156517 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000156517 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000156517 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000156517 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000156517 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000156517 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,9-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-8-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)