ChemFOnt: Showing chemical card for (6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester (CFc000237322)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:35 UTC

Chemfont ID

CFc000237322

Molecule Identification

Common Name

(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester

Definition

1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-N-(6-isocyanatohexyl)methanimidic acid belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on 1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-N-(6-isocyanatohexyl)methanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-N-(6-isocyanatohexyl)methanimidate	Generator
(6-Isocyanatohexyl)carbamate 3b-cholesteryl ester	Generator
(6-Isocyanatohexyl)carbamate 3beta-cholesteryl ester	Generator
(6-Isocyanatohexyl)carbamate 3β-cholesteryl ester	Generator
(6-Isocyanatohexyl)carbamic acid 3b-cholesteryl ester	Generator
(6-Isocyanatohexyl)carbamic acid 3β-cholesteryl ester	Generator

Chemical Formula

C₃₅H₅₈N₂O₃

Average Molecular Weight

554.86

Monoisotopic Molecular Weight

554.444743736

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl N-(6-isocyanatohexyl)carbamate

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl N-(6-isocyanatohexyl)carbamate

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)NCCCCCCN=C=O

InChI Identifier

InChI=1S/C35H58N2O3/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-34(27,4)32(29)18-20-35(30,31)5)40-33(39)37-22-9-7-6-8-21-36-24-38/h13,25-26,28-32H,6-12,14-23H2,1-5H3,(H,37,39)

InChI Key

HPUQURIUNLWXHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol
Delta-5-steroid
Carbamic acid ester
Isocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.8e-05 g/L	ALOGPS
logP	7.64	ALOGPS
logP	8.7	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	15.48	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	163.42 m³·mol⁻¹	ChemAxon
Polarizability	69.32 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

HMDB0257798

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13392976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18410547

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester (CFc000237322)

MOL for CFc000237322 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

3D MOL for CFc000237322 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

3D SDF for CFc000237322 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

3D-SDF for CFc000237322 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

PDB for CFc000237322 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

3D PDB for CFc000237322 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

SMILES for CFc000237322 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

INCHI for CFc000237322 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

Structure for CFc000237322 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

3D Structure for CFc000237322 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)