ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000147005)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:57 UTC

Chemfont ID

CFc000147005

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-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-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl}-6-methylheptan-2-yl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl}-6-methylheptan-2-yl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₉H₆₃N₃O₉S

Average Molecular Weight

750.01

Monoisotopic Molecular Weight

749.428501795

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(CO)(SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34C(O)CC12C

InChI Identifier

InChI=1S/C39H63N3O9S/c1-22(2)7-6-14-38(21-43,52-19-26(33(49)41-18-32(47)48)42-31(46)11-9-25(40)34(50)51)28-13-15-35(4)29-10-8-24-23(3)27(44)12-16-37(24)20-39(29,37)30(45)17-36(28,35)5/h22-26,28-30,43,45H,6-21,40H2,1-5H3,(H,41,49)(H,42,46)(H,47,48)(H,50,51)

InChI Key

STTPOZRYNUWLFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
21-hydroxysteroid
Alpha peptide
3-oxosteroid
Hydroxysteroid
Oxosteroid
11-hydroxysteroid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acid
Cyclic alcohol
Secondary alcohol
Amino acid or derivatives
Ketone
Amino acid
Cyclic ketone
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Dialkylthioether
Carboxylic acid
Thioether
Primary amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Amine
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	0.0032 g/L	ALOGPS
logP	0.73	ALOGPS
logP	1.6	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.05	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	17	ChemAxon
Refractivity	197.3 m³·mol⁻¹	ChemAxon
Polarizability	84.08 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

HMDB0166597

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-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000147005)

MOL for CFc000147005 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000147005 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000147005 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000147005 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000147005 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000147005 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000147005 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000147005 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000147005 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000147005 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(1-hydroxy-2-{18-hydroxy-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylheptan-2-yl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)