ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000165281)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:33 UTC

Chemfont ID

CFc000165281

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₂H₄₇N₃O₁₀S

Average Molecular Weight

665.8

Monoisotopic Molecular Weight

665.298215899

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(N)(CCC(O)=NC([H])(CSC1(C(=O)CC2([H])C3([H])CCC4=CC(=O)CC[C@@]4(C)C3([H])CC[C@@]12C)C(C)(O)OC)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C32H47N3O10S/c1-29-11-9-18(36)13-17(29)5-6-19-20(29)10-12-30(2)21(19)14-24(37)32(30,31(3,44)45-4)46-16-23(27(41)34-15-26(39)40)35-25(38)8-7-22(33)28(42)43/h13,19-23,44H,5-12,14-16,33H2,1-4H3,(H,34,41)(H,35,38)(H,39,40)(H,42,43)/t19?,20?,21?,22?,23?,29-,30-,31?,32?/m1/s1

InChI Key

PWHZTKBNVAFGDP-VMZIYFLJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-hydroxysteroid
Alpha peptide
3-oxo-delta-4-steroid
3-oxosteroid
Hydroxysteroid
16-oxosteroid
Oxosteroid
Delta-4-steroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
Cyclohexenone
Dicarboxylic acid or derivatives
Hemiketal
Hemiacetal
Cyclic ketone
Ketone
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Primary aliphatic amine
Organonitrogen compound
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	0.012 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-0.25	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.95	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.4 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	168.65 m³·mol⁻¹	ChemAxon
Polarizability	69.78 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

HMDB0185009

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-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000165281)

MOL for CFc000165281 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000165281 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000165281 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000165281 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000165281 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000165281 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000165281 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000165281 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000165281 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000165281 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(2S,15R)-14-(1-hydroxy-1-methoxyethyl)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)