16α-idrossi-estrone - ≥95% , CAS No.566-76-7

CAS: 566-76-7 Cat. No.: H336200 Formula: C₁₈H₂₂O₃ Peso molecolare: 286.37 Numero EC: 637-216-5

QUALITÀ & PUREZZA ≥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

Conservare a -20°C

Shipped In

Cassetta del ghiaccio + cuscini per il ghiaccio

Panoramica

il 16α-idrossi-estrone è un importante metabolita dell'estradiolo.

Specifiche

Sinonimi

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 |

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Conservare a -20°C

Spedito in

Cassetta del ghiaccio + cuscini per il ghiaccio

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

528754876

Sorrisi canonici

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

Isomeri SMILES

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

Peso molecolare

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
• Descrizione: 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

Obiettivi associati (umani)

UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

Discover Target: UGT1A4

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

UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)

Discover Target: UGT2B7

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

UGT2B15 Tbio UDP-glucuronosyltransferase 2B15 (172 Activities)

Discover Target: UGT2B15

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 209-211° C
• Peso molecolare: 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