ChemFOnt: Showing chemical card for 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate (CFc000163998)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:18 UTC

Chemfont ID

CFc000163998

Molecule Identification

Common Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate

Definition

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate 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 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid	Generator
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid	Generator

Chemical Formula

C₄₇H₇₆O₅

Average Molecular Weight

721.12

Monoisotopic Molecular Weight

720.569275547

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 (5Z,10E)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate

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 (5Z,10E)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate

CAS Registry Number

Not Available

SMILES

[H]C(CCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C)=C([H])CC(C(C=O)C([H])=C([H])C(O)CCCCC)C(C)=O

InChI Identifier

InChI=1S/C47H76O5/c1-8-9-12-18-38(50)23-21-36(32-48)40(35(5)49)19-13-10-11-14-20-45(51)52-39-27-29-46(6)37(31-39)22-24-41-43-26-25-42(34(4)17-15-16-33(2)3)47(43,7)30-28-44(41)46/h10,13,21-23,32-34,36,38-44,50H,8-9,11-12,14-20,24-31H2,1-7H3/b13-10-,23-21+

InChI Key

MJMGMKTUOUQLBR-LMQGEFCYSA-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
Fatty alcohol
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen 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	2.6e-05 g/L	ALOGPS
logP	8.84	ALOGPS
logP	11.14	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	15.92	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	217.66 m³·mol⁻¹	ChemAxon
Polarizability	90.96 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

HMDB0183708

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 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate (CFc000163998)

MOL for CFc000163998 (2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

3D MOL for CFc000163998 (2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

3D SDF for CFc000163998 (2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

3D-SDF for CFc000163998 (2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

PDB for CFc000163998 (2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

3D PDB for CFc000163998 (2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

SMILES for CFc000163998 (2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

INCHI for CFc000163998 (2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

Structure for CFc000163998 (2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)

3D Structure for CFc000163998 (2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoate)