Estropipate - ≥96% , Estrogen receptor alpha agonist, CAS No.7280-37-7, Estrogen receptor alpha agonist

CAS: 7280-37-7 Cat. No.: E304488 Summenformel: C₂₂H₃₂N₂O₅S Molekulargewicht: 436.56 EG-Nummer: 230-696-3 PubChem CID: 5284555

GRADE & PURITY ≥96%

Synonyms

piperazine (8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl sulfate | DTXSID3023005 | Piperazine, compound with 3-(Sulfooxy)estra-1,3,5(10)-trien-17-one(1:1) | Tox21_113350 | Ogen | SCHEMBL21577 | CCG-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

piperazine (8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl sulfate | DTXSID3023005 | Piperazine, compound with 3-(Sulfooxy)estra-1,3,5(10)-trien-17-one(1:1) | Tox21_113350 | Ogen | SCHEMBL21577 | CCG-

Spezifikationen & Reinheit

≥96%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

AGONIST

Mechanismus der Wirkung

Estrogen receptor alpha agonist

Reinheit

≥96%

Namen und Kennungen

• Pubchem Sid: 504763497
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763497
• Kanonisches Lächeln: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1
• IUPAC Name: [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine
• InChIKey: HZEQBCVBILBTEP-ZFINNJDLSA-N
• INCHI: 1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1
• Isomere SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1
• WGK Deutschland: 3
• RTECS: KG7785000
• PubChem CID: 5284555
• Molekulargewicht: 436.56

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Sulfated steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfated steroids
• Alternative Parents: Estrane steroids 17-oxosteroids Phenanthrenes and derivatives Tetralins Arylsulfates Sulfuric acid monoesters Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Sulfated steroid skeleton - Estrane-skeleton - 17-oxosteroid - Oxosteroid - Phenanthrene - Arylsulfate - Tetralin - Benzenoid - Sulfuric acid ester - Sulfuric acid monoester - Sulfate-ester - Organic sulfuric acid or derivatives - Ketone - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid 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

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VDR Tclin Vitamin D receptor (26531 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Homo sapiens (32628 Activities)

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BXPC-3 (2997 Activities)

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PANC-1 (6144 Activities)

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MIA PaCa-2 (5949 Activities)

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ASPC1 (1310 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive
• Molekulargewicht: 436.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 436.203 Da
• Monoisotopic Mass: 436.203 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 650.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

XLogP3