Estradiol enanthate - ≥98% , CAS No.4956-37-0

CAS: 4956-37-0 Cat. No.: E355446 分子式: C₂₅H₃₆O₃ 分子量: 384.56 EC番号: 225-599-8

GRADE & PURITY ≥98%

Synonyms

AKOS015918000 | -Estradiol;E2;17-Estradiol;17-Oestradiol | Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-heptanoate | DTXCID703001 | Estra-1,3,5(10)-triene-3,17b-diol 17-heptanoate | DS-2760 | MLS006010232 | SO-16150 | Estradiol Enantate | CHEBI:135604 |

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

AKOS015918000 | -Estradiol;E2;17-Estradiol;17-Oestradiol | Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-heptanoate | DTXCID703001 | Estra-1,3,5(10)-triene-3,17b-diol 17-heptanoate | DS-2760 | MLS006010232 | SO-16150 | Estradiol Enantate | CHEBI:135604 |

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

製品の性質

• pKa: pKa: 10.25 (Predicted)

名前と識別子

• パブケム・シド: 488182666
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488182666
• カノニカル・スマイル: CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
• IUPAC Name: [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] heptanoate
• InChIKey: RFWTZQAOOLFXAY-BZDYCCQFSA-N
• INCHI: 1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1
• 異性体SMILES: CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C
• 分子量: 384.56
• Reaxy-Rn: 25449367
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25449367&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Estrogens and derivatives 3-hydroxysteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Steroid ester - Estrogen-skeleton - 3-hydroxysteroid - Estrane-skeleton - Hydroxysteroid - Phenanthrene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• 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

関連ターゲット（人間）

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water (slightly).
• 屈折率: n20D1.56 (Predicted)
• 沸点（°C）: ~509.5° C at 760 mmHg (Predicted)
• 融点（°C）: 94-96° C
• 分子量: 384.600 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 384.266 Da
• Monoisotopic Mass: 384.266 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 546.000
• Isotope Atom Count: 0
• 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