ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000145395)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:12 UTC

Chemfont ID

CFc000145395

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-1-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-1-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₈H₅₉N₃O₁₀S

Average Molecular Weight

749.96

Monoisotopic Molecular Weight

749.392116286

IUPAC Name

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-1-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(C)C(C)C)=C(\[H])C(C)C1CCC2C1(C)CCC1(SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C3(C)CCC(=O)CC33OC3C(O)C21O

InChI Identifier

InChI=1S/C38H59N3O10S/c1-20(2)21(3)7-8-22(4)24-9-11-27-34(24,5)15-16-37(35(6)14-13-23(42)17-36(35)31(51-36)30(46)38(27,37)50)52-19-26(32(47)40-18-29(44)45)41-28(43)12-10-25(39)33(48)49/h7-8,20-22,24-27,30-31,46,50H,9-19,39H2,1-6H3,(H,40,47)(H,41,43)(H,44,45)(H,48,49)/b8-7+

InChI Key

WHVQDSZPKJTPMM-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
Alpha peptide
5,6-epoxysteroid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Oxepane
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Ketone
Cyclic ketone
Amino acid
Amino acid or derivatives
Secondary alcohol
1,2-diol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Amine
Organic oxide
Carbonyl group
Organic nitrogen compound
Primary aliphatic amine
Alcohol
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Primary amine
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0035 g/L	ALOGPS
logP	0.29	ALOGPS
logP	1.09	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	235.86 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	194.2 m³·mol⁻¹	ChemAxon
Polarizability	80.99 Å³	ChemAxon
Number of Rings	5	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

HMDB0164987

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-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000145395)

MOL for CFc000145395 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000145395 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000145395 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000145395 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000145395 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000145395 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000145395 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000145395 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000145395 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000145395 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({15-[(3E)-5,6-dimethylhept-3-en-2-yl]-10,11-dihydroxy-2,16-dimethyl-5-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)