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

CAS: 4956-37-0 Cat. No.: E355446 Formula: C₂₅H₃₆O₃ Molecular Weight: 384.56 EC Number: 225-599-8

GRADE & PURITY ≥98%

Synonyms

-Estradiol;E2;17-Estradiol;17-Oestradiol|Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-heptanoate|Estra-1,3,5(10)-triene-3,17b-diol 17-heptanoate|SO-16150|Estradiol Enantate|[(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|N'-(Imino(5-nitrofuran-2-yl)methyl)propionohydrazide|Estra-1,3,5(10)-triene-3,17beta-diol 17-heptanoate|beta-Estradiol 17-Heptanoate|SQ 16,150|ESTRADIOL ENANTHATE|SQ-16150|Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-heptanoate|Estradiol 17-heptanoate|Oestradiol 17-heptanoate|B-estradiol 17-enanthate|beta-Estradiol 17-Enanthate|estradiol heptanoate|SO 16,150|ESTRADIOL 17-HEPTANOATE [MI]|Estradiol enanthate [USAN]|Estradiol enanthate (USAN)|SQ-16,150|Estra-1,3,5(10)-triene-3,17-diol (17beta)-17-heptanoate|ESTRADIOL ENANTATE [WHO-DD]|(17beta)-3-hydroxyestra-1(10),2,4-trien-17-yl heptanoate|ESTRADIOL ENANTATE [MART.]

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

-Estradiol;E2;17-Estradiol;17-Oestradiol | Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-heptanoate | Estra-1,3,5(10)-triene-3,17b-diol 17-heptanoate | SO-16150 | Estradiol Enantate | [(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 | N'-(Imino(5-nitrofuran-2-yl)methyl Show more

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Product Properties

pKa

pKa: 10.25 (Predicted)

Names and Identifiers

Pubchem Sid

488182666

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182666

Canonical Smiles

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

Isomeric SMILES

CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C

Molecular Weight

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
    • Class Steroids and steroid derivatives
      • Subclass Steroid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (slightly).
• Refractive Index: n20D1.56 (Predicted)
• Boil Point(°C): ~509.5° C at 760 mmHg (Predicted)
• Melt Point(°C): 94-96° C
• Molecular Weight: 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