Calcipotriol Impurity C - ≥99% , CAS No.113082-99-8

CAS: 113082-99-8 Cat. No.: C647885 Fórmula: C₂₇H₄₀O₃ Peso molecular: 412.6 Número CE: 688-307-1

GRADE & PURITY ≥99%

Synonyms

1,3-Cyclohexanediol, 5-((2E)-2-((1R,3aS,7aR)-1-((1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1S,3S,5E)- | BRD-K56429665-001-03-9 | (1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Visão geral

Calcipotriol Impurity C is the impurity of Calcipotriol, Calcipotriol is a ligand of VDR-like receptors.Target: VDR

Form:Solid

Specifications

Sinónimos

1,3-Cyclohexanediol, 5-((2E)-2-((1R,3aS,7aR)-1-((1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1S,3S,5E)- | BRD-K56429665-001-03-9 | (1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

Calcipotriol Impurity C is the impurity of Calcipotriol, Calcipotriol is a ligand of VDR-like receptors.\nTarget: VDR

Condições de armazenamento de armazenamento

Store at 2-8°C,Protected from light,Argon charged

Enviado em

Wet ice

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

Tipo de ação

ACTIVATOR

Pureza

≥99%

Nomes e identificadores

• Sorrisos canónicos: CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
• IUPAC Name: (1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• InChIKey: LWQQLNNNIPYSNX-GMGGYIQASA-N
• INCHI: 1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10+/t17-,22-,23-,24+,25-,26+,27-/m1/s1
• SMILES isoméricas: C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C\4/C[C@H](C[C@@H](C4=C)O)O)C
• Peso molecular: 412.6
• Reaxy-Rn: 41057872
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41057872&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Vitamin D and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Vitamin D and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin D and derivatives
• Alternative Parents: Triterpenoids Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
• 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

Alvos associados (humanos)

VDR Tclin Vitamin D3 receptor (1 Activities)

Discover Target: VDR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : ≥ 100 mg/mL (242.37 mM)
• Peso molecular: 412.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 412.298 Da
• Monoisotopic Mass: 412.298 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 743.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. 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 113082-99-8, the molecular formula is C27H40O3, and the molecular weight is 412.6 g/mol. InChIKey LWQQLNNNIPYSNX-GMGGYIQASA-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.