ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000146938)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:51 UTC

Chemfont ID

CFc000146938

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0,.0,.0,]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0,.0,.0,]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0,.0,.0,]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₈H₅₇N₃O₁₃S

Average Molecular Weight

795.94

Monoisotopic Molecular Weight

795.361210081

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C1CC(O)C2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C)C1CC(C)(O)C(C)(SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C(O)O1

InChI Identifier

InChI=1S/C38H57N3O13S/c1-17(20-13-23(42)30-18-12-27-38(54-27)26(44)8-7-25(43)36(38,4)19(18)10-11-34(20,30)2)24-14-35(3,52)37(5,33(51)53-24)55-16-22(31(48)40-15-29(46)47)41-28(45)9-6-21(39)32(49)50/h7-8,17-24,26-27,30,33,42,44,51-52H,6,9-16,39H2,1-5H3,(H,40,48)(H,41,45)(H,46,47)(H,49,50)

InChI Key

XILCTLHAJQRPOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Pregnane steroids

Alternative Parents

Substituents

Pregnane-skeleton
Alpha peptide
5,6-epoxysteroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
Oxepane
Cyclohexenone
Dicarboxylic acid or derivatives
Oxane
Tertiary alcohol
Cyclic alcohol
Amino acid
Secondary alcohol
Amino acid or derivatives
Ketone
Hemiacetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organopnictogen compound
Carbonyl group
Alcohol
Primary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Amine
Hydrocarbon derivative
Primary amine
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	0.047 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.8	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	285.55 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	197.21 m³·mol⁻¹	ChemAxon
Polarizability	83.28 Å³	ChemAxon
Number of Rings	6	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

HMDB0166530

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

MOL for CFc000146938 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000146938 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000146938 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000146938 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000146938 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000146938 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000146938 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000146938 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000146938 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000146938 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[6-(1-{6,13-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-15-yl}ethyl)-2,4-dihydroxy-3,4-dimethyloxan-3-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)