10β,17β-dihydroxyestra-1,4-dien-3-one - ≥98% , CAS No.549-02-0

CAS: 549-02-0 Cat. No.: D651492 Molecular Weight: 288.38 EC Number: 110-678-0 PubChem CID: 11851170

GRADE & PURITY ≥98%

Synonyms

UR9WW8CA3J | A-dihydroxyestra-1,4-dien-3-one | DTXSID501337122 | AKOS040732235 | HY-128976 | p-Estraquinol, 17beta-hydroxy- | Estra-1,4-dien-3-one, 10,17-dihydroxy-, (17beta)- | ESTRA-1,4-DIEN-3-ONE, 10,17-DIHYDROXY-, (17.BETA.)- | 10beta,17beta-dihydroxy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

10β,17β-dihydroxyestra-1,4-dien-3-one (DHED) is a brain-targeting bioprecursor proagent of the main human estrogen , 17β-estradiol, alleviates hot flushes in rat models of thermoregulatory dysfunction of the brain.

In Vivo

10β,17β-dihydroxyestra-1,4-dien-3-one (DHED), is an inactive bioprecursor prodrug of 17β-estradiol converting to 17β-estradiol only in the brain. DHED as an E2-bioprecursor may be a viable approach for delivering E2 selectively into the brain for the potential treatment of hot flushes . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

UR9WW8CA3J | A-dihydroxyestra-1, 4-dien-3-one | DTXSID501337122 | AKOS040732235 | HY-128976 | p-Estraquinol, 17beta-hydroxy- | Estra-1, 4-dien-3-one, 10, 17-dihydroxy-, (17beta)- | ESTRA-1, 4-DIEN-3-ONE, 10, 17-DIHYDROXY-, (17.BETA.)- | 10beta, 17beta-dihydroxy

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

10β, 17β-dihydroxyestra-1, 4-dien-3-one (DHED) is a brain-targeting bioprecursor proagent of the main human estrogen , 17β-estradiol, alleviates hot flushes in rat models of thermoregulatory dysfunction of the brain.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC12CCC3C(C1CCC2O)CCC4=CC(=O)C=CC34O
• IUPAC Name: (8S,9S,10S,13S,14S,17S)-10,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• InChIKey: UIKDFTLKOKNUJP-UGDFAFBOSA-N
• INCHI: 1S/C18H24O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h6,9-10,13-16,20-21H,2-5,7-8H2,1H3/t13-,14-,15-,16-,17-,18+/m0/s1
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34O
• PubChem CID: 11851170
• Molecular Weight: 288.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 3-oxo delta-1,4-steroids 17-hydroxysteroids Delta-1,4-steroids Tertiary alcohols Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 17-hydroxysteroid - 10-hydroxysteroid - Hydroxysteroid - Oxosteroid - Delta-1,4-steroid - Cyclic alcohol - Tertiary alcohol - Secondary alcohol - Cyclic ketone - Ketone - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Alcohol - Organooxygen compound - Aliphatic 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: 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (346.76 mM; Need ultrasonic)
• Molecular Weight: 288.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 288.173 Da
• Monoisotopic Mass: 288.173 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 549.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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