Allylestrenol - ≥98% , CAS No.432-60-0

CAS: 432-60-0 Cat. No.: A303719 Formula: C₂₁H₃₂O Peso molecolare: 300.48 Numero EC: 207-082-9

QUALITÀ & PUREZZA ≥98%

Synonyms

17-Hydroxy-17-alpha-allyl-4-estrene | Alilestrenol [INN-Spanish] | Allilestrenolo | Tox21_111718 | Q531965 | ALLYLESTRENOL [WHO-DD] | AKOS015964938 | WLN: L E5 B666 MUTJ E1 FQ F2U1 | 1,3-di(4-methoxyphenyl)propane-1,3-dione | (17beta)-17-prop-2-en-1-ylest

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

17-Hydroxy-17-alpha-allyl-4-estrene | Alilestrenol [INN-Spanish] | Allilestrenolo | Tox21_111718 | Q531965 | ALLYLESTRENOL [WHO-DD] | AKOS015964938 | WLN: L E5 B666 MUTJ E1 FQ F2U1 | 1,3-di(4-methoxyphenyl)propane-1,3-dione | (17beta)-17-prop-2-en-1-ylest

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

504758021

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758021

Sorrisi canonici

CC12CCC3C(C1CCC2(CC=C)O)CCC4=CCCCC34

IUPAC Name

(8R,9S,10R,13S,14S,17R)-13-methyl-17-prop-2-enyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

InChIKey

ATXHVCQZZJYMCF-XUDSTZEESA-N

INCHI

1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1

Isomeri SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=CCCC[C@H]34

Peso molecolare

300.48

Reaxy-Rn

25807395

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25807395&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: Estrane steroids
• Alternative Parents: 17-hydroxysteroids Delta-4-steroids Tertiary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 17-hydroxysteroid - Hydroxysteroid - Estrane-skeleton - Delta-4-steroid - Tertiary alcohol - Cyclic alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
• External Descriptors: C21 steroids (gluco/mineralocorticoids, progestogins) 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)

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Obiettivi associati (non umani)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.552
• Rotazione specifica [α]: 36° (C=1,CHCl3)
• Punto di infiammabilità (°C): 170.6ºC
• Punto di ebollizione (°C): 405.4ºC
• Punto di fusione (°C): 78 - 81ºC
• Peso molecolare: 300.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 300.245 Da
• Monoisotopic Mass: 300.245 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 492.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 432-60-0, the molecular formula is C21H32O, and the molecular weight is 300.48 g/mol. InChIKey ATXHVCQZZJYMCF-XUDSTZEESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.