ChemFOnt: Showing chemical card for 4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid (CFc000151070)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:34:04 UTC

Chemfont ID

CFc000151070

Molecule Identification

Common Name

4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid

Definition

4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid belongs to the class of organic compounds known as furostanes and derivatives. Furostanes and derivatives are compounds containing or derived from the steroid parent furostane, which is a 16b,22-epoxycholestane derivative, the extra ring being labeled as\nring E. Based on a literature review very few articles have been published on 4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[6-(2-Hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0,.0,.0,]icosan-6-yl]-2-methylbutanoate	Generator
4-[6-(2-Hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoate	Generator

Chemical Formula

C₂₇H₄₂N₂O₅

Average Molecular Weight

474.642

Monoisotopic Molecular Weight

474.30937246

IUPAC Name

4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutanoic acid

Traditional Name

4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC1(OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C)N=NO)C(O)=O

InChI Identifier

InChI=1S/C27H42N2O5/c1-15(24(31)32)7-12-27(28-29-33)16(2)23-22(34-27)14-21-19-6-5-17-13-18(30)8-10-25(17,3)20(19)9-11-26(21,23)4/h15-17,19-23H,5-14H2,1-4H3,(H,28,33)(H,31,32)

InChI Key

BGPWSXJYUQCZSH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furostanes and derivatives. Furostanes and derivatives are compounds containing or derived from the steroid parent furostane, which is a 16b,22-epoxycholestane derivative, the extra ring being labeled as\nring E.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Furostanes and derivatives

Direct Parent

Furostanes and derivatives

Alternative Parents

Substituents

Furostane-skeleton
Prostaglandin skeleton
Eicosanoid
Oxosteroid
3-oxosteroid
Methyl-branched fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Tetrahydrofuran
Alkyldiazohydroxide
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.00094 g/L	ALOGPS
logP	4.7	ALOGPS
logP	5.59	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.15 m³·mol⁻¹	ChemAxon
Polarizability	53.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0170662

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 4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid (CFc000151070)

MOL for CFc000151070 (4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid)

3D MOL for CFc000151070 (4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid)

3D SDF for CFc000151070 (4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid)

3D-SDF for CFc000151070 (4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid)

PDB for CFc000151070 (4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid)

3D PDB for CFc000151070 (4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid)

SMILES for CFc000151070 (4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid)

INCHI for CFc000151070 (4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid)

Structure for CFc000151070 (4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid)

3D Structure for CFc000151070 (4-[6-(2-hydroxydiazen-1-yl)-7,9,13-trimethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutanoic acid)