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

CAS: 3466-15-7 Cat. No.: C412897 분자식: C₁₅H₂₂O 분자량: 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

개요

Information

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

Specifications

동의어

(+)-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

사양 및 순도

Moligand™, ≥95%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥95%

이름과 식별자

• Pubchem Sid: 504767053
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767053
• 정식 스마일: 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
• 이성체 SMILES: C[C@@H]1CC[C@@H]2CC3=C(C(=O)C[C@]13C2(C)C)C
• 분자량: 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
    • 분류 Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro
• 감도: light sensitive
• 분자량: 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