Diethylstilbestrol dipropionate - ≥98% , CAS No.130-80-3

CAS: 130-80-3 Cat. No.: D337810 Molecular Weight: 380.48 EC Number: 204-995-4

GRADE & PURITY ≥98%

Synonyms

4,4'-Stilbenediol, alpha,alpha'-diethyl-, dipropionate, (E)- | Cyren B | Estrogenin | Estilben | 4,4'-((1E)-1,2-Diethyl-1,2-ethenediyl)bisphenol | BDBM40489 | Diethylstilbestrol propionate | CCRIS 241 | Clinestrol | Diethylstilbestrol dipropionate | p,p'-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Description
Diethylstilbestrol dipropionate is a potent synthetic form of estrogen, belonging to the class of xenobiotic anabolic compounds commonly used for the fattening of cattle.
Product Application
Diethylstilbestrol dipropionate has been used as an analytical standard for the quantification of the analyte in biological samples using high-performance liquid chromatography and gas chromatography technique.

Specifications

Synonyms

4, 4'-Stilbenediol, alpha, alpha'-diethyl-, dipropionate, (E)- | Cyren B | Estrogenin | Estilben | 4, 4'-((1E)-1, 2-Diethyl-1, 2-ethenediyl)bisphenol | BDBM40489 | Diethylstilbestrol propionate | CCRIS 241 | Clinestrol | Diethylstilbestrol dipropionate | p, p'-

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(=C(CC)C1=CC=C(C=C1)OC(=O)CC)C2=CC=C(C=C2)OC(=O)CC
• IUPAC Name: [4-[(E)-4-(4-propanoyloxyphenyl)hex-3-en-3-yl]phenyl] propanoate
• InChIKey: VZMLEMYJUIIHNF-QURGRASLSA-N
• INCHI: 1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+
• Isomeric SMILES: CC/C(=C(/CC)\C1=CC=C(C=C1)OC(=O)CC)/C2=CC=C(C=C2)OC(=O)CC
• WGK Germany: 3
• RTECS: WJ5775000
• UN Number: 3249
• Packing Group: II
• Molecular Weight: 380.48
• Reaxy-Rn: 33948992
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33948992&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Phenol esters Phenylpropanes Phenoxy compounds Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Phenol ester - Phenylpropane - Phenoxy compound - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

Discover Target: HIF1A

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POLI Tchem DNA polymerase iota (116820 Activities)

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ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)

Discover Target: ABCG2

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

Discover Target: APOBEC3G

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ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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Associated Targets(non-human)

Saccharomyces cerevisiae (19171 Activities)

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Plasmodium falciparum (966862 Activities)

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Vero (26788 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO (Slightly), Methanol (Slightly)
• Molecular Weight: 380.500 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 380.199 Da
• Monoisotopic Mass: 380.199 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 487.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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