β-Estradiol 3,17-diacetate - ≥97% , CAS No.3434-88-6

CAS: 3434-88-6 Cat. No.: E354002 Molecular Weight: 356.46 EC Number: 222-335-3

GRADE & PURITY ≥97%

Synonyms

3,17.beta.-di(Acetyloxy)estra-1,3,5(10)-triene | Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3,17-diacetate | Estra-1,3,5(10)-triene-3,17-diol (17beta)-, diacetate | Estradiol-3,17-diacetate | Estradiol, diacetate | Estradiol-3,17beta-diacetate | .beta.-E

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3, 17.beta.-di(Acetyloxy)estra-1, 3, 5(10)-triene | Estra-1, 3, 5(10)-triene-3, 17-diol (17beta)-, 3, 17-diacetate | Estra-1, 3, 5(10)-triene-3, 17-diol (17beta)-, diacetate | Estradiol-3, 17-diacetate | Estradiol, diacetate | Estradiol-3, 17beta-diacetate | .beta.-E

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C
• IUPAC Name: [(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• InChIKey: VQHQLBARMFAKSV-AANPDWTMSA-N
• INCHI: 1S/C22H28O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1
• Isomeric SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C)C
• Molecular Weight: 356.46
• Reaxy-Rn: 2063604
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2063604&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: Estrane steroids Phenanthrenes and derivatives Tetralins Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Steroid ester - Estrane-skeleton - Phenanthrene - Tetralin - Benzenoid - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 463.4±45.0° C at 760 mmHg (Predicted)
• Melt Point(°C): 201-203° C
• Molecular Weight: 356.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 356.199 Da
• Monoisotopic Mass: 356.199 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 572.000
• 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