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Small Molecules & Compound Libraries
3beta-(2-(Diethylamino)ethoxy)androst-5-en-17-one , CAS No.2855-62-1

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3beta-(2-(Diethylamino)ethoxy)androst-5-en-17-one , CAS No.2855-62-1

COA

Cas Number: 2855-62-1
Molecular Weight: 387.6
PubChem CID: 9954083

In stock

Item Number

B669050

Grouped product items
SKU	Size	Availability	Price	Qty
B669050-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
B669050-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	LS-3360 \| 539DN9NA2P \| 3beta-(2-diethylaminoethoxy)androst-5-en-17-one \| 3beta-(2-(Diethylamino)ethoxy)androst-5-en-17-one \| UNII-539DN9NA2P \| Androst-5-en-17-one, 3beta-(2-(diethylamino)ethoxy)- \| Androst-5-en-17-one, 3-(2-(diethylamino)ethoxy)-, (3beta)

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Steroids and steroid derivatives
    - Subclass Androstane steroids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Subclass	Androstane steroids
Intermediate Tree Nodes	Not available
Direct Parent	Androstane steroids
Alternative Parents	17-oxosteroids Delta-5-steroids Trialkylamines Ketones Dialkyl ethers Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Androstane-skeleton - 17-oxosteroid - Oxosteroid - Delta-5-steroid - Ketone - Tertiary amine - Tertiary aliphatic amine - Ether - Dialkyl ether - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Product Properties

ALogP	4.5

Associated Targets(Human)

EBP Tchem 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (1 Activities)

Discover Target: EBP

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

Discover Target: SIGMAR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

EBP Tchem 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (102 Activities)

Discover Target: EBP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ERG2 C-8 sterol isomerase (237 Activities)

Discover Target: ERG2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

N2a (708 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(3S,8R,9S,10R,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
INCHI	InChI=1S/C25H41NO2/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24/h7,19-22H,5-6,8-17H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1
InChIKey	DMZCCFMMPHJWQY-BKWLFHPQSA-N
Smiles	CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C
Isomeric SMILES	CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C
PubChem CID	9954083
Molecular Weight	387.6

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	387.600 g/mol
XLogP3	4.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	387.314 Da
Monoisotopic Mass	387.314 Da
Topological Polar Surface Area	29.500 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	624.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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