Cnicin - ≥98%(HPLC) , CAS No.24394-09-0

CAS: 24394-09-0 Cat. No.: C340498 분자식: C₂₀H₂₆O₇ 분자량: 378.42 EC 번호: 246-221-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

(3aR,4S,6Z,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutanoate | Centaurin | SCHEMBL188673 | NCGC00385206-01 | [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-me

Storage

Store at 2-8°C

Shipped In

Wet ice

개요

From Cnicus benedictus.

Specifications

동의어

(3aR,4S,6Z,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutanoate | Centaurin | SCHEMBL188673 | NCGC00385206-01 | [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-me

사양 및 순도

≥98%(HPLC)

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%(HPLC)

이름과 식별자

• Pubchem Sid: 504767049
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767049
• 정식 스마일: CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO
• IUPAC Name: [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
• InChIKey: ZTDFZLVUIVPZDU-VANIYDICSA-N
• INCHI: 1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15?,16-,17+,18+/m0/s1
• 이성체 SMILES: C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)/CO
• 분자량: 378.42
• Reaxy-Rn: 53138
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=53138&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Terpene lactones
        • Level5 Sesquiterpene lactones
          • Level6 Germacranolides and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Sesquiterpene lactones
• Direct Parent: Germacranolides and derivatives
• Alternative Parents: Germacrane sesquiterpenoids Fatty acid esters Beta hydroxy acids and derivatives Gamma butyrolactones Dicarboxylic acids and derivatives Oxolanes Enoate esters Secondary alcohols Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Germacranolide - Germacrane sesquiterpenoid - Sesquiterpenoid - Beta-hydroxy acid - Fatty acid ester - Dicarboxylic acid or derivatives - Gamma butyrolactone - Fatty acyl - Hydroxy acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Oxolane - Lactone - Carboxylic acid ester - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Primary alcohol - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.
• 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

• 분자량: 378.400 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 378.168 Da
• Monoisotopic Mass: 378.168 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 688.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

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 24394-09-0, the molecular formula is C20H26O7, and the molecular weight is 378.42 g/mol. InChIKey ZTDFZLVUIVPZDU-VANIYDICSA-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.