ChemFOnt: Showing chemical card for 2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid (CFc000163894)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:07 UTC

Chemfont ID

CFc000163894

Molecule Identification

Common Name

2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid

Definition

2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Based on a literature review very few articles have been published on 2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoate	Generator
2-Amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulphanyl}propanoate	Generator
2-Amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulphanyl}propanoic acid	Generator
2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoate	Generator
2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulphanyl}propanoate	Generator
2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulphanyl}propanoic acid	Generator

Chemical Formula

C₅₀H₈₃NO₅S

Average Molecular Weight

810.28

Monoisotopic Molecular Weight

809.599195951

IUPAC Name

2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid

Traditional Name

2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(SCC(N)C(O)=O)C(O)CCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

InChI Identifier

InChI=1S/C50H83NO5S/c1-7-8-9-10-11-12-13-14-15-16-17-18-24-46(57-35-44(51)48(54)55)45(52)23-20-25-47(53)56-39-30-32-49(5)38(34-39)26-27-40-42-29-28-41(37(4)22-19-21-36(2)3)50(42,6)33-31-43(40)49/h14-18,24,26,36-37,39-46,52H,7-13,19-23,25,27-35,51H2,1-6H3,(H,54,55)/b15-14-,17-16+,24-18+

InChI Key

NLTQYMNVOWRXJM-GVWDCGDRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Cysteine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
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	3.0e-05 g/L	ALOGPS
logP	5.82	ALOGPS
logP	10.25	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	2.39	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.85 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	243.63 m³·mol⁻¹	ChemAxon
Polarizability	103.18 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

HMDB0183604

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-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid (CFc000163894)

MOL for CFc000163894 (2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid)

3D MOL for CFc000163894 (2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid)

3D SDF for CFc000163894 (2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid)

3D-SDF for CFc000163894 (2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid)

PDB for CFc000163894 (2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid)

3D PDB for CFc000163894 (2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid)

SMILES for CFc000163894 (2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid)

INCHI for CFc000163894 (2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid)

Structure for CFc000163894 (2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid)

3D Structure for CFc000163894 (2-amino-3-{[(7E,9E,11Z)-1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-hydroxy-1-oxoicosa-7,9,11-trien-6-yl]sulfanyl}propanoic acid)