17-β-ESTRADIOL 3,17-DIPROPIONATE - ≥98% , CAS No.113-38-2

CAS: 113-38-2 Cat. No.: E302228 Summenformel: C₂₄H₃₂O₄ Molekulargewicht: 384.52 EG-Nummer: 204-026-5

QUALITÄT & REINHEIT ≥98%

Synonyms

(17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 3,17-dipropionate | Agofollin | CHEBI:31560 | (17beta)-estra-1(10),2,4-triene-3,17-diyl dipropanoate | 1,3,5(10)-Estratriene-3,17.beta.-diol dipropionate | CCRIS 282 | Estradiol diproppionate | NCGC00159328-02 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Spezifikationen

Synonyme

(17.beta.)-Estra-1,3,5(10)-triene-3,17-diol 3,17-dipropionate | Agofollin | CHEBI:31560 | (17beta)-estra-1(10),2,4-triene-3,17-diyl dipropanoate | 1,3,5(10)-Estratriene-3,17.beta.-diol dipropionate | CCRIS 282 | Estradiol diproppionate | NCGC00159328-02 |

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

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

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488180735

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180735

Kanonisches Lächeln

CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CC)C

IUPAC Name

[(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

InChIKey

JQIYNMYZKRGDFK-RUFWAXPRSA-N

INCHI

1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1

Isomere SMILES

CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CC)C

Molekulargewicht

384.52

Reaxy-Rn

2065270

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2065270&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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: 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

Zugehörige Ziele (menschlich)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.577
• Spezifische Drehung [α]: 40° (C=1,dioxane)
• Flammpunkt (°C): 238.5ºC
• Siedepunkt (°C): 487.8ºC at 760mmHg
• Schmelzpunkt (°C): 107 °C
• Molekulargewicht: 384.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 384.23 Da
• Monoisotopic Mass: 384.23 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 601.000
• 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