Cyperotundone - Moligand™, ≥95% , CAS No.3466-15-7

CAS: 3466-15-7 Cat. No.: C412897 分子式: C₁₅H₂₂O 分子量: 218.33

GRADE & PURITY Moligand™, ≥95%

Synonyms

(+)-Cyperotundone | 3H-3a,7-Methanoazulen-2(4H)-one, 5,6,7.alpha.,8-tetrahydro-1,4.alpha.,9,9-tetramethyl-, (+)- | HY-N3004 | GIGKXOAUYMWORB-OSQNNJELSA-N | E88749 | (3aR,4R,7R)-1,4,9,9-Tetramethyl-3,4,5,6,7,8-hexahydro-2H-3a,7-methanoazulen-2-one | (3aR,4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Cyperotundone (CYT) is an active constituent in Chuanxiong Rhizoma and Cyperi Rhizoma (CRCR) for treating migraine.

Specifications

同義語

(+)-Cyperotundone | 3H-3a,7-Methanoazulen-2(4H)-one, 5,6,7.alpha.,8-tetrahydro-1,4.alpha.,9,9-tetramethyl-, (+)- | HY-N3004 | GIGKXOAUYMWORB-OSQNNJELSA-N | E88749 | (3aR,4R,7R)-1,4,9,9-Tetramethyl-3,4,5,6,7,8-hexahydro-2H-3a,7-methanoazulen-2-one | (3aR,4

仕様と純度

Moligand™, ≥95%

生化学的・生理学的メカニズム

Cyperotundone (CYT) is an active constituent in Chuanxiong Rhizoma and Cyperi Rhizoma (CRCR) for treating migraine.

保管条件

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™

純度

≥95%

名前と識別子

• パブケム・シド: 504767053
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504767053
• カノニカル・スマイル: CC1CCC2CC3=C(C(=O)CC13C2(C)C)C
• IUPAC Name: (1R,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one
• InChIKey: GIGKXOAUYMWORB-OSQNNJELSA-N
• INCHI: 1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m1/s1
• 異性体SMILES: C[C@@H]1CC[C@@H]2CC3=C(C(=O)C[C@]13C2(C)C)C
• 分子量: 218.33
• Reaxy-Rn: 2617274
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2617274&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Patchoulane sesquiterpenoid - Sesquiterpenoid - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro
• 感度: light sensitive
• 分子量: 218.330 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 218.167 Da
• Monoisotopic Mass: 218.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 402.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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