16α-Hydroxy Estrone - ≥95% , CAS No.566-76-7

CAS: 566-76-7 Cat. No.: H336200 Formule: C₁₈H₂₂O₃ Poids moléculaire: 286.37 Numéro CE: 637-216-5

QUALITÉ & PURETÉ ≥95%

Synonyms

3,16-Dihydroxyestra-1,3,5(10)-trien-17-one # | A-Hydroxyestrone | 3,16alpha-Dihydroxyestra-1,3,5(10)-trien-17-one (16alpha-Hydroxyestrone) | (16.ALPHA.)-3,16-DIHYDROXYESTRA-1(10),2,4-TRIEN-17-ONE | MS-24094 | 16??-Hydroxyestrone | 16alpha-Hydroxyestrone |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

16α-Hydroxy Estrone is a major Estradiol metabolite.

Spécifications

Synonymes

3,16-Dihydroxyestra-1,3,5(10)-trien-17-one # | A-Hydroxyestrone | 3,16alpha-Dihydroxyestra-1,3,5(10)-trien-17-one (16alpha-Hydroxyestrone) | (16.ALPHA.)-3,16-DIHYDROXYESTRA-1(10),2,4-TRIEN-17-ONE | MS-24094 | 16??-Hydroxyestrone | 16alpha-Hydroxyestrone |

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

Pubchem Sid

528754876

Sourires canoniques

CC12CCC3C(C1CC(C2=O)O)CCC4=C3C=CC(=C4)O

IUPAC Name

(8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

InChIKey

WPOCIZJTELRQMF-QFXBJFAPSA-N

INCHI

1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1

Isomères SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O

Poids moléculaire

286.37

Reaxy-Rn

25855869

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25855869&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 3-hydroxysteroids 17-oxosteroids 16-alpha-hydroxysteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-hydroxysteroid - Hydroxysteroid - 17-oxosteroid - Oxosteroid - 16-alpha-hydroxysteroid - 16-hydroxysteroid - Phenanthrene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Cyclic alcohol - Secondary alcohol - Ketone - Carbonyl group - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: 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: C18 steroids (estrogens) and derivatives

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

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Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 209-211° C
• Poids moléculaire: 286.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 286.157 Da
• Monoisotopic Mass: 286.157 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 448.000
• 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