4-Hydroxy Estrone-d4 - ≥95 atom% D,≥98% , CAS No.81586-98-3

CAS: 81586-98-3 Cat. No.: H346105 分子式: C₁₈H₁₈D₄O₃ 分子量: 290.39 Beilstein Registry Number: 1999480(unlabeled)

グレード＆純度 ≥95 atom% D,≥98%

Synonyms

3,4-Dihydroxyestra-1,3,5(10)-trien-17-one-d4 | F91004 | 4-Hydroxy Estrone-d4 | HY-W009300S | (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3,4-dihydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one | 3,4-Dihydroxy(1,2,16,16-~2~H_4_)est

Storage

Store at 2-8°C

Shipped In

Wet ice

概要

4-Hydroxy Estrone-d4 is a labelled metabolite of Estradiol.

仕様

同義語

3,4-Dihydroxyestra-1,3,5(10)-trien-17-one-d4 | F91004 | 4-Hydroxy Estrone-d4 | HY-W009300S | (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3,4-dihydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one | 3,4-Dihydroxy(1,2,16,16-~2~H_4_)est

仕様と純度

≥95 atom% D,≥98%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95 atom% D,≥98%

名前と識別子

カノニカル・スマイル

CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)O

IUPAC Name

(8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3,4-dihydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

InChIKey

XQZVQQZZOVBNLU-RFZGAVBWSA-N

INCHI

1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1/i4D,6D,7D2

異性体SMILES

[2H]C1=C(C(=C(C2=C1[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC(C4=O)([2H])[2H])C)O)O)[2H]

代替CAS番号

3131-23-5（Unlabelled）

分子量

290.39

Beilstein

1999480(unlabeled)

Reaxy-Rn

1999480

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1999480&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 3-hydroxysteroids 17-oxosteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-hydroxysteroid - 4-hydroxysteroid - Hydroxysteroid - 17-oxosteroid - Oxosteroid - Phenanthrene - Tetralin - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Ketone - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• 説明: 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: 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

化学的性質と物理的性質

• 溶解度: Soluble in chloroform, DMSO, methanol, and ethanol.
• 融点（°C）: >235° C (dec.)
• 分子量: 290.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 290.182 Da
• Monoisotopic Mass: 290.182 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 448.000
• Isotope Atom Count: 4
• 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: 1

よくある質問

What is the purity of this product?

This product is isotopically enriched to ≥95 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 81586-98-3, the molecular formula is C18H18D4O3, and the molecular weight is 290.39 g/mol. InChIKey XQZVQQZZOVBNLU-RFZGAVBWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.