ChemFOnt: Showing chemical card for (8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CFc000239574)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:45 UTC

Chemfont ID

CFc000239574

Molecule Identification

Common Name

(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Definition

(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 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 (8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₇H₅₀N₆O₂

Average Molecular Weight

610.847

Monoisotopic Molecular Weight

610.399524874

IUPAC Name

14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),3,6-trien-5-one

Traditional Name

14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),3,6-trien-5-one

CAS Registry Number

Not Available

SMILES

CC12CC=C3C(CCC4=CC(=O)C=CC34C)C1CCC2C(=O)CN1CCN(CC1)C1=NC(=NC(=C1)N1CCCC1)N1CCCC1

InChI Identifier

InChI=1S/C37H50N6O2/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3

InChI Key

LBGLGTAQLROFTM-UHFFFAOYSA-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-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
Delta-1,4-steroid
N-arylpiperazine
Dialkylarylamine
Aminopyrimidine
N-alkylpiperazine
1,4-diazinane
Piperazine
Pyrimidine
Imidolactam
Pyrrolidine
Alpha-aminoketone
Heteroaromatic compound
Tertiary amine
Cyclic ketone
Tertiary aliphatic amine
Ketone
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.092 g/L	ALOGPS
logP	5.26	ALOGPS
logP	6.34	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	18.27	ChemAxon
pKa (Strongest Basic)	6.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	185.8 m³·mol⁻¹	ChemAxon
Polarizability	71.77 Å³	ChemAxon
Number of Rings	8	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

HMDB0260058

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5622

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CFc000239574)

MOL for CFc000239574 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

3D MOL for CFc000239574 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

3D SDF for CFc000239574 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

3D-SDF for CFc000239574 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

PDB for CFc000239574 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

3D PDB for CFc000239574 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

SMILES for CFc000239574 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

INCHI for CFc000239574 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

Structure for CFc000239574 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)

3D Structure for CFc000239574 ((8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one)