16-Epiestriol - ≥90% , CAS No.547-81-9

CAS: 547-81-9 Cat. No.: E336722 Summenformel: C₁₈H₂₄O₃ Molekulargewicht: 288.38 EG-Nummer: 208-937-9

GRADE & PURITY ≥90%

Synonyms

8XZ32LI44K | Estra-1,3,5(10)-triene-3,16.beta.,17.beta.-triol | NSC-758892 | Epiestriol | Q24897913 | NSC 26646 | Estra-1,3,5(10)-triene-3,16beta,17beta-triol | Estra-1,3,5(10)-triene-3,16beta,17beta-triol (16-epi-Estriol) | SCHEMBL221084 | NSC 758892 | U

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

16-Epiestriol is a metabolite of Estradiol.

Specifications

Synonyme

8XZ32LI44K | Estra-1,3,5(10)-triene-3,16.beta.,17.beta.-triol | NSC-758892 | Epiestriol | Q24897913 | NSC 26646 | Estra-1,3,5(10)-triene-3,16beta,17beta-triol | Estra-1,3,5(10)-triene-3,16beta,17beta-triol (16-epi-Estriol) | SCHEMBL221084 | NSC 758892 | U

Spezifikationen & Reinheit

≥90%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Reinheit

≥90%

Namen und Kennungen

• Pubchem Sid: 488184184
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184184
• Kanonisches Lächeln: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
• IUPAC Name: (8R,9S,13S,14S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
• InChIKey: PROQIPRRNZUXQM-ZMSHIADSSA-N
• INCHI: 1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1
• Isomere SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
• Molekulargewicht: 288.38
• Reaxy-Rn: 2057375
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2057375&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 3-hydroxysteroids 17-hydroxysteroids 16-beta-hydroxysteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Cyclic alcohols and derivatives 1,2-diols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-hydroxysteroid - 17-hydroxysteroid - 16-hydroxysteroid - 16-beta-hydroxysteroid - Hydroxysteroid - Phenanthrene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Cyclic alcohol - Secondary alcohol - 1,2-diol - Polyol - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Aromatic homopolycyclic compound
• Beschreibung: 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

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UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)

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UGT2B17 Tbio UDP-glucuronosyltransferase 2B17 (197 Activities)

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UGT2B4 Tbio UDP-glucuronosyltransferase 2B4 (139 Activities)

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UGT2B15 Tbio UDP-glucuronosyltransferase 2B15 (172 Activities)

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UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)

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UGT1A7 Tbio UDP-glucuronosyltransferase 1-7 (106 Activities)

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UGT1A8 Tbio UDP-glucuronosyltransferase 1-8 (233 Activities)

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UGT1A10 Tbio UDP-glucuronosyltransferase 1-10 (257 Activities)

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UGT2A1 UDP-glucuronosyltransferase 2A1 (59 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 265-2680°C (lit.)
• Molekulargewicht: 288.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 288.173 Da
• Monoisotopic Mass: 288.173 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 411.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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

Referenzen

1. Yingchao Liu, Jiahui Bai, Xiaoxia Dong, Yuqi Cao, Mingmai Bao, Yingjie Lu, Hui Zeng, Lixing Zhan, Yinlong Guo.  (2024)  Online Charge-Generation Derivatization by Electrochemical Radical Cations of Thianthrene: Mass Spectrometry Imaging of Estrogens in Biological Tissues.  ANALYTICAL CHEMISTRY,      [PMID:39031066] [10.1021/acs.analchem.4c02086]