Estrone-d4 - ≥98 atom% D,≥98% , CAS No.53866-34-5

CAS: 53866-34-5 Cat. No.: E1539223 Summenformel: C₁₈H₁₈D₄O₂ Molekulargewicht: 274.39 EG-Nummer: 685-780-6 PubChem CID: 11737421

GRADE & PURITY ≥98 atom% D,≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Estrone-d4 is a labeled 17β-Estradiol metabolite.

Specifications

Spezifikationen & Reinheit

≥98 atom% D,≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98 atom% D,≥98%

Namen und Kennungen

Kanonisches Lächeln

CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O

IUPAC Name

(8R,9S,13S,14S)-2,4,16,16-tetradeuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

InChIKey

DNXHEGUUPJUMQT-QSPUTOQOSA-N

INCHI

1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i3D,7D2,10D

Isomere SMILES

[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(C4=O)([2H])[2H])C)C(=C1O)[2H]

PubChem CID

11737421

Molekulargewicht

274.39

Taxonomic Classification

Taxonomy Tree

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

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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 247-250° C
• Molekulargewicht: 274.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 274.187 Da
• Monoisotopic Mass: 274.187 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 418.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 4
• 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