Arnicolide C - ≥99% , CAS No.34532-67-7

CAS: 34532-67-7 Cat. No.: A1313783 Fórmula: C₁₉H₂₆O₅ Peso molecular: 334.41 Número CE: 112-418-1 PubChem CID: 14656910

GRAU & PUREZA ≥99%

Storage

Room temperature

Shipped In

Normal

Especificações

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥99%

Nomes e identificadores

Sorrisos canónicos

CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(C)C

IUPAC Name

[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylpropanoate

InChIKey

WKUOPGZYLRFCHJ-APDQSUQKSA-N

INCHI

1S/C19H26O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,9-13,15-16H,8H2,1-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1

SMILES isoméricas

C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(C)C

PubChem CID

14656910

Peso molecular

334.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpene lactones
• Alternative Parents: Ambrosanolides and secoambrosanolides Pseudoguaianes Gamma butyrolactones Dicarboxylic acids and derivatives Tetrahydrofurans Ketones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Helenalin-skeleton - Ambrosanolide - Pseudoguaiane sesquiterpenoid - Sesquiterpenoid - Dicarboxylic acid or derivatives - Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Ketone - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as sesquiterpene lactones. These are sesquiterpenoids containing a lactone ring.
• 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

Propriedades químicas e físicas

• Ponto de inflamação (°F): Not applicable
• Ponto de inflamação (°C): Not applicable
• Peso molecular: 334.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 334.178 Da
• Monoisotopic Mass: 334.178 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 607.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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