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Norgestimate metabolite Norelgestromin (mixture of isomers) - 98%, high purity , Progesterone receptor agonist, CAS No.53016-31-2, Progesterone receptor agonist

COA

Grade & Purity:

≥98%

Cas Number: 53016-31-2
Molecular Weight: 327.46
Beilstein Registry Number: 4202099
PubChem CID: 9568628

In stock

Item Number

D336719

Grouped product items
SKU	Size	Availability	Price
D336719-5mg	5mg	2	$40.90
D336719-10mg	10mg	2	$68.90
D336719-25mg	25mg	1	$131.90
D336719-50mg	50mg	1	$249.90
D336719-100mg	100mg	1	$369.90

a Norgestimate metabolite

View related series

Drug Metabolite (241) Metabolic Enzyme/Protease (4860) Metabolite (5307)

Basic Description

Synonyms	((E)-Norelgestromin) \| DTXSID9046788 \| (3E)-13.BETA.-ETHYL-3-(HYDROXYIMINO)-18,19-DINOR-17.ALPHA.-PREGN-4-EN-20-YN-17-OL \| 17-Deacetylnorgestimate, (E)- \| 18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, oxime, (3E,17alpha)- \| NCGC00485891-01 \| RW
Specifications & Purity	≥98%
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Action Type	AGONIST
Mechanism of action	Progesterone receptor agonist
Product Description	Norgestimate metabolite Norelgestromin is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Subclass	Estrane steroids
Intermediate Tree Nodes	Not available
Direct Parent	Estrane steroids
Alternative Parents	17-hydroxysteroids Delta-4-steroids Ynones Tertiary alcohols Ketoximes Cyclic alcohols and derivatives Acetylides Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Estrane-skeleton - Hydroxysteroid - 17-hydroxysteroid - Delta-4-steroid - Ynone - Cyclic alcohol - Ketoxime - Tertiary alcohol - Oxime - Acetylide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane 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

pKa	pKₐ: 12.22 (Predicted)
ALogP	3.6

Associated Targets(Human)

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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	(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
INCHI	InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKey	ISHXLNHNDMZNMC-VTKCIJPMSA-N
Smiles	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34
Isomeric SMILES	CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C/C(=N/O)/CC[C@H]34
Molecular Weight	327.46
Beilstein	4202099
Reaxy-Rn	33033014
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33033014&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

10 results found

Lot Number	Certificate Type	Date	Item
E2428517	Certificate of Analysis	Feb 23, 2024	D336719
E2428518	Certificate of Analysis	Feb 23, 2024	D336719
E2428519	Certificate of Analysis	Feb 23, 2024	D336719
E2428520	Certificate of Analysis	Feb 23, 2024	D336719
E2428521	Certificate of Analysis	Feb 23, 2024	D336719
E2428536	Certificate of Analysis	Feb 23, 2024	D336719
E2428537	Certificate of Analysis	Feb 23, 2024	D336719
E2428523	Certificate of Analysis	Feb 23, 2024	D336719
E2428554	Certificate of Analysis	Feb 23, 2024	D336719
E2428522	Certificate of Analysis	Feb 23, 2024	D336719

Chemical and Physical Properties

Solubility	Soluble in dichloromethane, chloroform, methanol, and ethyl acetate.
Refractive Index	n20D1.63 (Predicted)
Boil Point(°C)	~491.9° C at 760 mmHg (Predicted)
Melt Point(°C)	107-109° C
Molecular Weight	327.500 g/mol
XLogP3	3.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	327.22 Da
Monoisotopic Mass	327.22 Da
Topological Polar Surface Area	52.800 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	641.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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