Ecdysone - ≥95% , CAS No.3604-87-3

CAS: 3604-87-3 Cat. No.: E336930 Fórmula: C₂₇H₄₄O₆ Peso molecular: 464.63 Número CE: 222-760-4

GRADE & PURITY ≥95%

Synonyms

BRN 2422986 | CCRIS 6931 | (5β)-2β,3β,14,22R,25-pentahydroxy-cholest-7-en-6-one | α-Ecdysone | 2β,3β,14α,22R,25-Pentahydroxy-5β-cholest-7-en-6-one

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Ecdysone is an ecdysteroid first described as molting hormone in insects.

Specifications

Sinónimos

BRN 2422986 | CCRIS 6931 | (5β)-2β,3β,14,22R,25-pentahydroxy-cholest-7-en-6-one | α-Ecdysone | 2β,3β,14α,22R,25-Pentahydroxy-5β-cholest-7-en-6-one

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O

IUPAC Name

(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

InChIKey

UPEZCKBFRMILAV-JMZLNJERSA-N

INCHI

1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1

SMILES isoméricas

C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O

WGK Alemanha

3

RTECS

FZ8170000

Peso molecular

464.63

Reaxy-Rn

2342117

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2342117&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Pentahydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Pentahydroxy bile acids, alcohols and derivatives
• Alternative Parents: Cholesterols and derivatives Ecdysteroids 6-oxosteroids 3-hydroxy delta-7-steroids 3-beta-hydroxysteroids 14-hydroxysteroids Delta-7-steroids Cyclohexenones Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Pentahydroxy bile acid, alcohol, or derivatives - Cholesterol-skeleton - Cholesterol - Cholestane-skeleton - 25-hydroxysteroid - Ecdysteroid - 22-hydroxysteroid - 14-hydroxysteroid - 6-oxosteroid - 3-beta-hydroxysteroid - Hydroxysteroid - Oxosteroid - 2-hydroxysteroid - 3-hydroxysteroid - 3-hydroxy-delta-7-steroid - Delta-7-steroid - Cyclohexenone - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Ketone - Polyol - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organooxygen compound - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.
• External Descriptors: Cholesterol 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

Alvos associados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

Alvos associados (não humanos)

EcR Ecdysone receptor (102 Activities)

Discover Target: EcR

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

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water (partly), ethanol, methanol, DMSO, and chloroform (sparingly).
• Sensibilidade: light & moisture sensitive
• Índice de refração: n20D1.58 (Predicted)
• Ponto de ebulição (°C): ~632° C at 760 mmHg (Predicted)
• Ponto de fusão (°C): 239-242° C
• Peso molecular: 464.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 464.314 Da
• Monoisotopic Mass: 464.314 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 821.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 3604-87-3, the molecular formula is C27H44O6, and the molecular weight is 464.63 g/mol. InChIKey UPEZCKBFRMILAV-JMZLNJERSA-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.