Linderane - analytical standard,Moligand™,≥98% , CAS No.13476-25-0

CAS: 13476-25-0 Cat. No.: L115734 分子式: C₁₅H₁₆O₄ 分子量: 260.285

グレード＆純度 Analytical standard, Moligand™, ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Linderane was characterized as a mechanism-based inactivator of CYP2C9.

仕様

仕様と純度

analytical standard, Moligand™, ≥98%

保管条件

Protected from light,Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™, 分析用標準物質

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

パブケム・シド

528769302

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/528769302

カノニカル・スマイル

CC1=CCCC23C(O2)C(C4=C(C1)OC=C4C)OC3=O

IUPAC Name

(1S,4E,12S,13S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one

InChIKey

KBMSVODXFLAQNJ-DXGHHDSJSA-N

INCHI

1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1

異性体SMILES

C/C/1=C\CC[C@@]23[C@@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O

分子量

260.285

Reaxy-Rn

1350394

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1350394&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Dioxanes
      • Subclass 1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Dioxanes
• Subclass: 1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxanes
• Alternative Parents: Gamma butyrolactones Tetrahydrofurans Heteroaromatic compounds Furans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Para-dioxane - Gamma butyrolactone - Furan - Tetrahydrofuran - Heteroaromatic compound - Lactone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Oxirane - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
• External Descriptors: Germacrenes

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

作用メカニズム

化学的性質と物理的性質

• 感度: Light sensitive
• 分子量: 260.279 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 260.105 Da
• Monoisotopic Mass: 260.105 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 457.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1