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

CAS: 53016-31-2 Cat. No.: D336719 Peso molecular: 327.46 Beilstein Registry Number: 4202099 Número EC: 642-893-5

GRADE & PURITY ≥98%

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

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.

Specifications

Sinónimos

((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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

AGONIST

Mecanismo de acción

Progesterone receptor agonist

Pureza

≥98%

Propiedades del producto

• pKa: pKₐ: 12.22 (Predicted)
• ALogP: 3.6

Nombres e identificadores

• Sonrisas canónicas: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34
• 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
• InChIKey: ISHXLNHNDMZNMC-VTKCIJPMSA-N
• 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
• Isómeros 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
• Peso molecular: 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=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Data sources

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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in dichloromethane, chloroform, methanol, and ethyl acetate.
• Índice de refracción: n20D1.63 (Predicted)
• Punto de ebullición (°C): ~491.9° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 107-109° C
• Peso molecular: 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 Ų
• 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