Equilenin - Moligand™,≥98% , CAS No.517-09-9

CAS: 517-09-9 Cat. No.: E489301 Molecular Weight: 266.33 EC Number: 208-230-5

GRADE & PURITY Moligand™, ≥98%

Synonyms

d-Equilenin | E 400 | NSC 9901 | 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one | 3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one | (+)-Equilenin | EQU | 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one | W8FTJ17C4J

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Equilenin is an equine estrogen found in the urine of pregnant mares. It is also a naturally fluorescent steroid, has a high binding affinity for human sex steroid-binding protein (SBP).

Specifications

Synonyms

d-Equilenin | E 400 | NSC 9901 | 3-hydroxy-estra-1, 3, 5(10), 6, 8-pentaen-17-one | 3-Hydroxyestra-1, 3, 5(10), 6, 8-pentaen-17-one | (+)-Equilenin | EQU | 3-Hydroxyestra-1, 3, 5, 7, 9-pentaen-17-one | W8FTJ17C4J

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)O
• IUPAC Name: (13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
• InChIKey: PDRGHUMCVRDZLQ-WMZOPIPTSA-N
• INCHI: 1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
• Isomeric SMILES: C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O
• Molecular Weight: 266.33
• Reaxy-Rn: 2057582
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2057582&ln=

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: Estrogens and derivatives
• Alternative Parents: 3-hydroxy delta-7-steroids 17-oxosteroids Delta-7-steroids Phenanthrols Naphthols and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-hydroxy-delta-7-steroid - 3-hydroxysteroid - Hydroxysteroid - Oxosteroid - 17-oxosteroid - Delta-7-steroid - Phenanthrol - Phenanthrene - 2-naphthol - Naphthalene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Ketone - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
• External Descriptors: C18 steroids (estrogens) and derivatives

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

Associated Targets(Human)

SHBG Tchem Sex hormone-binding globulin (1 Activities)

Discover Target: SHBG

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

Homo sapiens (32628 Activities)

Explore this target

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

HL-60 (67320 Activities)

Explore this target

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

Associated Targets(non-human)

Shbg Testis-specific androgen-binding protein (10 Activities)

Discover Target: Shbg

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

SULT1E1 Estrogen sulfotransferase (8 Activities)

Discover Target: SULT1E1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Boil Point(°C): 84° C
• Melt Point(°C): 258.5 °C
• Molecular Weight: 266.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 266.131 Da
• Monoisotopic Mass: 266.131 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 418.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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