β-Estradiol-d₂ - ≥98 atom% D,≥98% , CAS No.53866-33-4

CAS: 53866-33-4 Cat. No.: E472024 분자식: C₁₈H₂₂D₂O₂ 분자량: 274.39 EC 번호: 637-269-4

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

17beta-Estradiol D2 (2,4-D2); Estra-1,3,5(10)-triene-2,4-d2-3,17-diol, (17?)-; (17?)-Estra-1,3,5(10)-triene-2,4-d2-3,17-diol; 2,4-Dideuterioestradiol: 17beta-Estradiol D2 (2,4 D2) | ESTRA-1,3,5(10)-TRIENE-2,4-D2-3,17-DIOL, (17-beta)- | 17beta-Estradiol D2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

17beta-Estradiol D2 (2,4-D2); Estra-1,3,5(10)-triene-2,4-d2-3,17-diol, (17?)-; (17?)-Estra-1,3,5(10)-triene-2,4-d2-3,17-diol; 2,4-Dideuterioestradiol: 17beta-Estradiol D2 (2,4 D2) | ESTRA-1,3,5(10)-TRIENE-2,4-D2-3,17-DIOL, (17-beta)- | 17beta-Estradiol D2

사양 및 순도

≥98 atom% D,≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98 atom% D,≥98%

이름과 식별자

• Pubchem Sid: 504768394
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768394
• 정식 스마일: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
• IUPAC Name: (8R,9S,13S,14S,17S)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• InChIKey: VOXZDWNPVJITMN-JXCLBMSPSA-N
• INCHI: 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1/i3D,10D
• 이성체 SMILES: [2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C(=C1O)[2H]
• WGK 독일: 3
• RTECS: KG6814500
• 분자량: 274.39
• Reaxy-Rn: 2055276
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2055276&ln=

Taxonomic Classification

Taxonomy Tree

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

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

화학 및 물리적 특성

• 분자량: 274.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 274.19 Da
• Monoisotopic Mass: 274.19 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 382.000
• Isotope Atom Count: 2
• Defined Atom Stereocenter Count: 5
• 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

참고 문헌

1. Yulin Zhang, Wang Huang, Qiwei Zhang, Xu Zhang, Yanxiang Liu, Xiaoqiu Yang.  (2025)  Determination and Risk Assessment of Phenolic Endocrine-Disrupting Chemicals in the Rivers of Wuhan.  ANALYTICAL LETTERS,      [PMID:] [10.1080/00032719.2025.2470743]

자주 묻는 질문

What is the purity of this product?

This product is isotopically enriched to ≥98 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 ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 53866-33-4, the molecular formula is C18H22D2O2, and the molecular weight is 274.39 g/mol. InChIKey VOXZDWNPVJITMN-JXCLBMSPSA-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.